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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	-277.666156
Energy at 298.15K
HF Energy	-276.964205
Nuclear repulsion energy	124.500029

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	3111	3111	0.00	238.29	0.05	0.10
2	A_g	1511	1511	0.00	6.27	0.75	0.86
3	A_g	1435	1435	0.00	2.74	0.51	0.67
4	A_g	1119	1119	0.00	7.03	0.41	0.58
5	A_g	1039	1039	0.00	12.41	0.30	0.46
6	A_g	453	453	0.00	2.67	0.31	0.48
7	A_u	3198	3198	32.29	0.00	0.00	0.00
8	A_u	1223	1223	4.14	0.00	0.00	0.00
9	A_u	813	813	0.00	0.00	0.00	0.00
10	A_u	121	121	14.00	0.00	0.00	0.00
11	B_g	3176	3176	0.00	96.31	0.75	0.86
12	B_g	1292	1292	0.00	6.29	0.75	0.86
13	B_g	1167	1167	0.00	1.47	0.75	0.86
14	B_u	3116	3116	48.19	0.00	0.05	0.10
15	B_u	1516	1516	3.44	0.00	0.74	0.85
16	B_u	1342	1342	6.71	0.00	0.00	0.00
17	B_u	1050	1050	210.68	0.00	0.00	0.00
18	B_u	276	276	20.58	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.432	0.625	0.000
C2	-0.432	-0.625	0.000
F3	-0.432	1.739	0.000
F4	0.432	-1.739	0.000
H5	1.058	0.677	0.901
H6	1.058	0.677	-0.901
H7	-1.058	-0.677	0.901
H8	-1.058	-0.677	-0.901

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5191	1.4093	2.3640	1.0987	1.0987	2.1742	2.1742
C2	1.5191		2.3640	1.4093	2.1742	2.1742	1.0987	1.0987
F3	1.4093	2.3640		3.5836	2.0392	2.0392	2.6539	2.6539
F4	2.3640	1.4093	3.5836		2.6539	2.6539	2.0392	2.0392
H5	1.0987	2.1742	2.0392	2.6539		1.8023	2.5126	3.0921
H6	1.0987	2.1742	2.0392	2.6539	1.8023		3.0921	2.5126
H7	2.1742	1.0987	2.6539	2.0392	2.5126	3.0921		1.8023
H8	2.1742	1.0987	2.6539	2.0392	3.0921	2.5126	1.8023

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

using model chemistry: MP2/daug-cc-pVDZ

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	107.601	C1	C2	H7	111.297
C1	C2	H8	111.297	C2	C1	F3	107.601
C2	C1	H5	111.297	C2	C1	H6	111.297
F3	C1	H5	108.152	F3	C1	H6	108.152
F4	C2	H7	108.152	F4	C2	H8	108.152
H5	C1	H6	110.203	H7	C2	H8	110.203

	hartrees
Energy at 0K	-277.667422
Energy at 298.15K
HF Energy	-276.964685
Nuclear repulsion energy	126.628961

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	3165	3165	9.19	79.22	0.73	0.84
2	A	3099	3099	37.35	224.88	0.01	0.03
3	A	1482	1482	1.72	1.19	0.75	0.86
4	A	1433	1433	10.97	1.25	0.20	0.33
5	A	1296	1296	2.19	8.19	0.64	0.78
6	A	1139	1139	20.18	1.99	0.58	0.74
7	A	1110	1110	61.44	4.02	0.24	0.38
8	A	872	872	30.82	7.49	0.10	0.19
9	A	318	318	0.45	0.40	0.29	0.45
10	A	150	150	3.68	0.15	0.74	0.85
11	B	3176	3176	24.68	12.51	0.75	0.86
12	B	3091	3091	8.08	29.74	0.75	0.86
13	B	1479	1479	7.67	6.33	0.75	0.86
14	B	1385	1385	7.53	0.00	0.75	0.86
15	B	1250	1250	5.90	2.07	0.75	0.86
16	B	1071	1071	50.84	3.83	0.75	0.86
17	B	893	893	45.21	2.69	0.75	0.86
18	B	491	491	16.82	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.704	0.521
C2	-0.269	-0.704	0.521
F3	-0.269	1.432	-0.555
F4	0.269	-1.432	-0.555
H5	-0.025	1.213	1.453
H6	1.363	0.709	0.415
H7	0.025	-1.213	1.453
H8	-1.363	-0.709	0.415

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5071	1.4059	2.3915	1.1015	1.0995	2.1454	2.1611
C2	1.5071		2.3915	1.4059	2.1454	2.1611	1.1015	1.0995
F3	1.4059	2.3915		2.9139	2.0339	2.0316	3.3336	2.5923
F4	2.3915	1.4059	2.9139		3.3336	2.5923	2.0339	2.0316
H5	1.1015	2.1454	2.0339	3.3336		1.8049	2.4270	2.5616
H6	1.0995	2.1611	2.0316	2.5923	1.8049		2.5616	3.0729
H7	2.1454	1.1015	3.3336	2.0339	2.4270	2.5616		1.8049
H8	2.1611	1.0995	2.5923	2.0316	2.5616	3.0729	1.8049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.318	C1	C2	H7	109.686
C1	C2	H8	111.048	C2	C1	F3	110.318
C2	C1	H5	109.686	C2	C1	H6	111.048
F3	C1	H5	107.801	F3	C1	H6	107.736
F4	C2	H7	107.801	F4	C2	H8	107.736
H5	C1	H6	110.179	H7	C2	H8	110.179

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

using model chemistry: MP2/daug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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