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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H anti	¹A_g
1	2	yes	C2 gauche	¹A

	hartrees
Energy at 0K	-277.963459
Energy at 298.15K
HF Energy	-277.030156
Nuclear repulsion energy	126.243748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3119	2940	0.00	215.02	0.06	0.11
2	A_g	1546	1458	0.00	6.87	0.75	0.86
3	A_g	1468	1384	0.00	2.12	0.37	0.54
4	A_g	1126	1062	0.00	6.36	0.49	0.66
5	A_g	1090	1027	0.00	10.28	0.29	0.45
6	A_g	467	441	0.00	2.36	0.34	0.51
7	A_u	3202	3019	30.10	0.00	0.75	0.86
8	A_u	1259	1187	4.38	0.00	0.75	0.86
9	A_u	829	782	0.03	0.00	0.00	0.00
10	A_u	128	121	13.63	0.00	0.00	0.00
11	B_g	3178	2996	0.00	95.41	0.75	0.86
12	B_g	1321	1245	0.00	6.71	0.75	0.86
13	B_g	1201	1132	0.00	1.27	0.75	0.86
14	B_u	3125	2946	46.85	0.00	0.06	0.11
15	B_u	1553	1464	5.15	0.00	0.00	0.00
16	B_u	1378	1299	6.57	0.00	0.00	0.00
17	B_u	1100	1037	206.44	0.00	0.00	0.00
18	B_u	283	267	19.95	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	0.624	0.000
C2	-0.424	-0.624	0.000
F3	-0.424	1.716	0.000
F4	0.424	-1.716	0.000
H5	1.048	0.668	0.889
H6	1.048	0.668	-0.889
H7	-1.048	-0.668	0.889
H8	-1.048	-0.668	-0.889

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5077	1.3821	2.3392	1.0869	1.0869	2.1499	2.1499
C2	1.5077		2.3392	1.3821	2.1499	2.1499	1.0869	1.0869
F3	1.3821	2.3392		3.5342	2.0132	2.0132	2.6191	2.6191
F4	2.3392	1.3821	3.5342		2.6191	2.6191	2.0132	2.0132
H5	1.0869	2.1499	2.0132	2.6191		1.7773	2.4850	3.0552
H6	1.0869	2.1499	2.0132	2.6191	1.7773		3.0552	2.4850
H7	2.1499	1.0869	2.6191	2.0132	2.4850	3.0552		1.7773
H8	2.1499	1.0869	2.6191	2.0132	3.0552	2.4850	1.7773

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.009	C1	C2	H7	110.876
C1	C2	H8	110.876	C2	C1	F3	108.009
C2	C1	H5	110.876	C2	C1	H6	110.876
F3	C1	H5	108.660	F3	C1	H6	108.660
F4	C2	H7	108.660	F4	C2	H8	108.660
H5	C1	H6	109.689	H7	C2	H8	109.689

	hartrees
Energy at 0K	-277.964915
Energy at 298.15K
HF Energy	-277.030720
Nuclear repulsion energy	128.444138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3170	2988	9.43	75.96	0.74	0.85
2	A	3110	2932	34.11	203.24	0.02	0.03
3	A	1517	1430	0.78	1.29	0.75	0.86
4	A	1462	1378	12.01	1.37	0.13	0.23
5	A	1329	1253	2.51	8.18	0.65	0.79
6	A	1155	1088	12.44	1.55	0.47	0.64
7	A	1148	1083	76.43	3.85	0.30	0.46
8	A	896	844	23.57	6.01	0.13	0.23
9	A	329	311	0.50	0.34	0.29	0.45
10	A	156	147	3.66	0.14	0.75	0.86
11	B	3182	3000	22.89	12.32	0.75	0.86
12	B	3102	2924	7.78	28.95	0.75	0.86
13	B	1517	1430	9.59	6.21	0.75	0.86
14	B	1420	1339	6.10	0.00	0.75	0.86
15	B	1288	1214	6.22	2.16	0.75	0.86
16	B	1113	1050	53.38	3.76	0.75	0.86
17	B	921	868	39.52	2.34	0.75	0.86
18	B	508	479	16.67	0.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.700	0.512
C2	-0.264	-0.700	0.512
F3	-0.264	1.410	-0.547
F4	0.264	-1.410	-0.547
H5	-0.023	1.200	1.436
H6	1.347	0.700	0.413
H7	0.023	-1.200	1.436
H8	-1.347	-0.700	0.413

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4954	1.3799	2.3608	1.0894	1.0877	2.1260	2.1359
C2	1.4954		2.3608	1.3799	2.1260	2.1359	1.0894	1.0877
F3	1.3799	2.3608		2.8698	2.0088	2.0051	3.2905	2.5588
F4	2.3608	1.3799	2.8698		3.2905	2.5588	2.0088	2.0051
H5	1.0894	2.1260	2.0088	3.2905		1.7813	2.3997	2.5313
H6	1.0877	2.1359	2.0051	2.5588	1.7813		2.5313	3.0356
H7	2.1260	1.0894	3.2905	2.0088	2.3997	2.5313		1.7813
H8	2.1359	1.0877	2.5588	2.0051	2.5313	3.0356	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.319	C1	C2	H7	109.676
C1	C2	H8	110.562	C2	C1	F3	110.319
C2	C1	H5	109.676	C2	C1	H6	110.562
F3	C1	H5	108.309	F3	C1	H6	108.112
F4	C2	H7	108.309	F4	C2	H8	108.112
H5	C1	H6	109.817	H7	C2	H8	109.817

All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)