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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	-277.904545
Energy at 298.15K
HF Energy	-277.039594
Nuclear repulsion energy	125.772457

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	3106	3106	0.00	234.46	0.05	0.10
2	A_g	1541	1541	0.00	6.50	0.74	0.85
3	A_g	1460	1460	0.00	2.11	0.44	0.61
4	A_g	1117	1117	0.00	6.65	0.43	0.60
5	A_g	1077	1077	0.00	11.08	0.29	0.45
6	A_g	462	462	0.00	2.52	0.31	0.48
7	A_u	3189	3189	29.20	0.00	0.00	0.00
8	A_u	1247	1247	4.39	0.00	0.00	0.00
9	A_u	824	824	0.00	0.00	0.00	0.00
10	A_u	121	121	13.46	0.00	0.00	0.00
11	B_g	3165	3165	0.00	93.28	0.75	0.86
12	B_g	1316	1316	0.00	6.12	0.75	0.86
13	B_g	1188	1188	0.00	1.25	0.75	0.86
14	B_u	3113	3113	46.08	0.00	0.05	0.10
15	B_u	1548	1548	4.34	0.00	0.00	0.00
16	B_u	1372	1372	7.24	0.00	0.00	0.00
17	B_u	1087	1087	207.90	0.00	0.36	0.53
18	B_u	279	279	19.76	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.624	0.000
C2	-0.426	-0.624	0.000
F3	-0.426	1.722	0.000
F4	0.426	-1.722	0.000
H5	1.050	0.669	0.891
H6	1.050	0.669	-0.891
H7	-1.050	-0.669	0.891
H8	-1.050	-0.669	-0.891

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5116	1.3898	2.3463	1.0884	1.0884	2.1551	2.1551
C2	1.5116		2.3463	1.3898	2.1551	2.1551	1.0884	1.0884
F3	1.3898	2.3463		3.5480	2.0203	2.0203	2.6266	2.6266
F4	2.3463	1.3898	3.5480		2.6266	2.6266	2.0203	2.0203
H5	1.0884	2.1551	2.0203	2.6266		1.7814	2.4899	3.0615
H6	1.0884	2.1551	2.0203	2.6266	1.7814		3.0615	2.4899
H7	2.1551	1.0884	2.6266	2.0203	2.4899	3.0615		1.7814
H8	2.1551	1.0884	2.6266	2.0203	3.0615	2.4899	1.7814

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

using model chemistry: MP2/daug-cc-pVTZ

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	107.860	C1	C2	H7	110.918
C1	C2	H8	110.918	C2	C1	F3	107.860
C2	C1	H5	110.918	C2	C1	H6	110.918
F3	C1	H5	108.612	F3	C1	H6	108.612
F4	C2	H7	108.612	F4	C2	H8	108.612
H5	C1	H6	109.841	H7	C2	H8	109.841

	hartrees
Energy at 0K	-277.906030
Energy at 298.15K
HF Energy	-277.040193
Nuclear repulsion energy	127.905413

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	3157	3157	8.99	75.21	0.74	0.85
2	A	3097	3097	34.67	221.95	0.01	0.03
3	A	1513	1513	0.79	1.25	0.74	0.85
4	A	1454	1454	11.45	1.14	0.16	0.27
5	A	1320	1320	2.43	7.78	0.63	0.77
6	A	1147	1147	8.68	1.49	0.35	0.52
7	A	1136	1136	78.90	4.16	0.31	0.47
8	A	887	887	24.45	6.84	0.11	0.21
9	A	326	326	0.45	0.38	0.28	0.43
10	A	154	154	3.67	0.13	0.75	0.85
11	B	3168	3168	22.24	11.66	0.75	0.86
12	B	3090	3090	7.53	28.28	0.75	0.86
13	B	1512	1512	8.84	5.95	0.75	0.86
14	B	1415	1415	7.42	0.00	0.75	0.86
15	B	1276	1276	6.47	1.95	0.75	0.86
16	B	1102	1102	52.55	3.69	0.75	0.86
17	B	917	917	41.46	2.31	0.75	0.86
18	B	502	502	16.53	0.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.701	0.513
C2	-0.267	-0.701	0.513
F3	-0.267	1.419	-0.548
F4	0.267	-1.419	-0.548
H5	-0.018	1.201	1.440
H6	1.351	0.700	0.410
H7	0.018	-1.201	1.440
H8	-1.351	-0.700	0.410

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4995	1.3876	2.3704	1.0909	1.0892	2.1300	2.1419
C2	1.4995		2.3704	1.3876	2.1300	2.1419	1.0909	1.0892
F3	1.3876	2.3704		2.8876	2.0150	2.0123	3.3009	2.5653
F4	2.3704	1.3876	2.8876		3.3009	2.5653	2.0150	2.0123
H5	1.0909	2.1300	2.0150	3.3009		1.7853	2.4020	2.5396
H6	1.0892	2.1419	2.0123	2.5653	1.7853		2.5396	3.0424
H7	2.1300	1.0909	3.3009	2.0150	2.4020	2.5396		1.7853
H8	2.1419	1.0892	2.5653	2.0123	2.5396	3.0424	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.319	C1	C2	H7	109.616
C1	C2	H8	110.665	C2	C1	F3	110.319
C2	C1	H5	109.616	C2	C1	H6	110.665
F3	C1	H5	108.180	F3	C1	H6	108.067
F4	C2	H7	108.180	F4	C2	H8	108.067
H5	C1	H6	109.945	H7	C2	H8	109.945

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

using model chemistry: MP2/daug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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