Table 2

¹H-NMR
Atoms	B3LYP/6-311++G**
	GIOA method			CGST method			d (ppm)
	C1	C2	C3	C1	C2	C3	Exp^b
H 6	9.21	8.92	8.92	9.13	8.78	8.78	6.88
H 7	6.40	6.43	6.43	6.50	6.61	6.61	6.50
H 8	6.70	6.77	6.78	6.88	6.92	6.92	6.50
H 15	2.09	2.05	2.05	2.57	2.52	2.52	2.47
H 16	2.57	2.55	2.56	3.05	3.02	3.02
H 17	2.57	2.56	2.55	3.05	3.02	3.02
H 10	6.59	6.93	6.93	6.64	7.00	7.00	6.73
RMSD	0.9	0.8	0.8	0.9	0.8	0.8
¹³C-NMR
C 1	135.5	136.2	136.2	134.2	134.6	134.6	130.7
C 2	115.6	114.4	114.4	114.4	113.7	113.7	109.6
C 3	118.1	119.1	119.1	117.3	118.4	118.4	110.4
C 4	138.9	138.4	138.4	136.9	136.7	136.7	133.2
C 9	115.8	117.1	117.0	115.3	115.5	115.5	117.2
C 13	192.5	192.2	192.2	192.0	191.6	191.6	189.0
C 14	26.1	25.9	25.9	26.4	26.2	26.2	25.8
RMSD	4.9	4.9	4.9	4.0	4.1	4.1
¹⁹F-NMR
F 11	106.1	131.4	133.6	101.3	126.8	128.6	111.7
F 12	136.8	133.5	131.3	132.2	128.5	126.8	111.7
RMSD	18.2	20.8	20.8	16.3	16.0	16.0

^aGIAO/B3LYP/6-311++G** and CGST/ B3LYP/6-311++G** Ref. to TMS
^bFrom Ref [1] Ref. to CD₃OD
^cGIAO/B3LYP/6-311++G** and CGST/ B3LYP/6-311++G** Ref. to CCl3F

Table 2: Observed and calculated H, C and F chemical shifts (δ, in ppm) for the three conformers of 1-(5-(difluoromethyl)-1H-pyrrol-2-yl) ethanone.