Atom position Gas Solvent Chloroform DMSO   B3LYP/6-311+G(d,p) (ppm) B3LYP/6-311+G (2d,p) GIAO (ppm) Shift (ppm) B3LYP/6-311+G(d,p) (p­­­­­pm) B3LYP/6-311+G(2d,p) GIAO (ppm) Shift (ppm) B3LYP/6-311+G(d,p) (ppm) B3LYP/6-311+G(2d,p) GIAO (ppm) Shift (ppm) C1 50.6257 131.84 81.2143 50.6257 131.84 81.2143 50.2521 132.214 81.9619 C2 35.1536 147.312 112.1584 35.1536 147.312 112.1584 33.6205 148.845 115.2245 C3 52.5577 129.908 77.3503 52.5577 129.908 77.3503 52.2505 130.215 77.9645 C4 48.1658 134.3 86.1342 48.1658 134.3 86.1342 48.155 134.31 86.155 C5 51.9287 130.537 78.6083 51.9287 130.53 78.6013 52.2318 130.234 78.0022 C6 48.5706 133.89 85.3194 48.5706 133.89 85.3194 48.5497 133.916 85.3663 C12 142.636 39.8297 102.8063 142.636 39.8297 102.8063 142.899 39.5661 103.3329 C13 167.62 14.846 152.774 167.62 14.846 152.774 167.836 14.6298 153.2062 C15 169.06 13.4059 155.6541 169.06 13.4059 155.6541 169.613 12.8531 156.7599 7H 24.3718 7.5103 16.8615 24.3718 7.5103 16.8615 24.1899 7.6922 16.4977 8H 24.1444 7.7377 16.4067 24.1444 7.7377 16.4067 23.9782 7.9039 16.0743 9H 24.286 7.5961 16.6899 24.286 7.5961 16.6899 24.1354 7.7467 16.3887 10H 24.4747 7.4074 17.0673 24.4747 7.4074 17.0673 24.3433 7.5388 16.8045 11H 24.2974 7.5847 16.7127 24.2974 7.5847 16.7127 24.1446 7.7375 16.4071 14H 30.66 1.2221 29.4379 30.66 1.2221 29.4379 30.628 1.2541 29.3739 16H 31.0626 0.8195 30.2431 31.0626 0.8195 30.2431 31.0074 0.874 30.1334 17H 30.2216 1.6605 28.5611 30.2216 1.6605 28.5611 30.1511 1.731 28.4201 18H 29.2452 2.6369 26.6083 29.2452 2.6369 26.6083 29.191 2.6911 26.4999 19H 31.0626 0.8219 30.2407 31.0602 0.8219 30.2383 31.064 0.8181 30.2459 20H 32.0056 -0.1235 32.1291 32.0056 -0.1235 32.1291 31.9903 -0.1082 32.0985 21H 31.1101 0.772 30.3381 31.1101 0.772 30.3381 31.0941 0.788 30.3061

Table 4: Experimental and calculated 1H and 13C NMR chemical shifts (ppm) of propylbenzene.