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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	-277.595716
Energy at 298.15K
HF Energy	-276.943401
Nuclear repulsion energy	125.089503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3170	2977	0.00
2	A_g	1571	1475	0.00
3	A_g	1482	1392	0.00
4	A_g	1131	1062	0.00
5	A_g	1061	997	0.00
6	A_g	460	432	0.00
7	A_u	3261	3063	33.92
8	A_u	1248	1173	4.43
9	A_u	834	783	0.06
10	A_u	126	118	16.65
11	B_g	3239	3042	0.00
12	B_g	1327	1246	0.00
13	B_g	1196	1124	0.00
14	B_u	3175	2982	47.22
15	B_u	1575	1480	2.41
16	B_u	1380	1296	12.92
17	B_u	1068	1003	215.46
18	B_u	283	266	24.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.431	0.620	0.000
C2	-0.431	-0.620	0.000
F3	-0.431	1.732	0.000
F4	0.431	-1.732	0.000
H5	1.050	0.673	0.892
H6	1.050	0.673	-0.892
H7	-1.050	-0.673	0.892
H8	-1.050	-0.673	-0.892

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5109	1.4065	2.3525	1.0868	1.0868	2.1592	2.1592
C2	1.5109		2.3525	1.4065	2.1592	2.1592	1.0868	1.0868
F3	1.4065	2.3525		3.5697	2.0270	2.0270	2.6390	2.6390
F4	2.3525	1.4065	3.5697		2.6390	2.6390	2.0270	2.0270
H5	1.0868	2.1592	2.0270	2.6390		1.7837	2.4943	3.0665
H6	1.0868	2.1592	2.0270	2.6390	1.7837		3.0665	2.4943
H7	2.1592	1.0868	2.6390	2.0270	2.4943	3.0665		1.7837
H8	2.1592	1.0868	2.6390	2.0270	3.0665	2.4943	1.7837

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

using model chemistry: MP2=FULL/6-31+G**

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	107.430	C1	C2	H7	111.392
C1	C2	H8	111.392	C2	C1	F3	107.430
C2	C1	H5	111.392	C2	C1	H6	111.392
F3	C1	H5	108.089	F3	C1	H6	108.089
F4	C2	H7	108.089	F4	C2	H8	108.089
H5	C1	H6	110.293	H7	C2	H8	110.293

	hartrees
Energy at 0K	-277.596484
Energy at 298.15K
HF Energy	-276.943214
Nuclear repulsion energy	127.302915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3030	9.05
2	A	3156	2964	36.87
3	A	1544	1450	0.67
4	A	1475	1385	16.74
5	A	1322	1242	1.70
6	A	1160	1090	4.33
7	A	1130	1061	76.60
8	A	892	838	34.57
9	A	328	308	0.41
10	A	154	144	4.36
11	B	3237	3040	25.38
12	B	3148	2956	8.33
13	B	1540	1447	6.53
14	B	1431	1344	13.88
15	B	1276	1198	4.93
16	B	1095	1028	47.28
17	B	916	861	48.00
18	B	504	473	18.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.270	0.699	0.521
C2	-0.270	-0.699	0.521
F3	-0.270	1.422	-0.553
F4	0.270	-1.422	-0.553
H5	-0.015	1.211	1.440
H6	1.352	0.700	0.408
H7	0.015	-1.211	1.440
H8	-1.352	-0.700	0.408

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4992	1.4028	2.3777	1.0898	1.0876	2.1351	2.1450
C2	1.4992		2.3777	1.4028	2.1351	2.1450	1.0898	1.0876
F3	1.4028	2.3777		2.8951	2.0203	2.0191	3.3145	2.5684
F4	2.3777	1.4028	2.8951		3.3145	2.5684	2.0203	2.0191
H5	1.0898	2.1351	2.0203	3.3145		1.7871	2.4220	2.5502
H6	1.0876	2.1450	2.0191	2.5684	1.7871		2.5502	3.0446
H7	2.1351	1.0898	3.3145	2.0203	2.4220	2.5502		1.7871
H8	2.1450	1.0876	2.5684	2.0191	2.5502	3.0446	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.990	C1	C2	H7	110.105
C1	C2	H8	111.035	C2	C1	F3	109.990
C2	C1	H5	110.105	C2	C1	H6	111.035
F3	C1	H5	107.635	F3	C1	H6	107.665
F4	C2	H7	107.635	F4	C2	H8	107.665
H5	C1	H6	110.319	H7	C2	H8	110.319

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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