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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	-278.027907
Energy at 298.15K
HF Energy	-277.829177
Nuclear repulsion energy	125.570624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3103	2943	0.00
2	A_g	1574	1492	0.00
3	A_g	1499	1422	0.00
4	A_g	1111	1053	0.00
5	A_g	1096	1039	0.00
6	A_g	464	440	0.00
7	A_u	3174	3010	70.93
8	A_u	1256	1191	2.99
9	A_u	835	791	0.13
10	A_u	136	129	12.15
11	B_g	3150	2988	0.00
12	B_g	1328	1260	0.00
13	B_g	1209	1147	0.00
14	B_u	3108	2948	62.83
15	B_u	1584	1502	1.98
16	B_u	1395	1323	19.68
17	B_u	1107	1050	180.48
18	B_u	276	262	18.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.627	0.000
C2	-0.426	-0.627	0.000
F3	-0.426	1.725	0.000
F4	0.426	-1.725	0.000
H5	1.058	0.663	0.891
H6	1.058	0.663	-0.891
H7	-1.058	-0.663	0.891
H8	-1.058	-0.663	-0.891

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5154	1.3897	2.3512	1.0930	1.0930	2.1587	2.1587
C2	1.5154		2.3512	1.3897	2.1587	2.1587	1.0930	1.0930
F3	1.3897	2.3512		3.5528	2.0305	2.0305	2.6257	2.6257
F4	2.3512	1.3897	3.5528		2.6257	2.6257	2.0305	2.0305
H5	1.0930	2.1587	2.0305	2.6257		1.7818	2.4976	3.0680
H6	1.0930	2.1587	2.0305	2.6257	1.7818		3.0680	2.4976
H7	2.1587	1.0930	2.6257	2.0305	2.4976	3.0680		1.7818
H8	2.1587	1.0930	2.6257	2.0305	3.0680	2.4976	1.7818

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

using model chemistry: B2PLYP=FULL/6-31G*

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	107.981	C1	C2	H7	110.661
C1	C2	H8	110.661	C2	C1	F3	107.981
C2	C1	H5	110.661	C2	C1	H6	110.661
F3	C1	H5	109.157	F3	C1	H6	109.157
F4	C2	H7	109.157	F4	C2	H8	109.157
H5	C1	H6	109.190	H7	C2	H8	109.190

	hartrees
Energy at 0K	-278.028305
Energy at 298.15K
HF Energy	-277.829199
Nuclear repulsion energy	127.834743

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	3143	2981	20.12	98.35	0.73	0.84
2	A	3096	2936	40.67	157.99	0.03	0.05
3	A	1554	1473	0.31	2.81	0.67	0.80
4	A	1485	1409	20.00	4.73	0.64	0.78
5	A	1328	1259	1.07	21.50	0.72	0.84
6	A	1167	1107	2.67	1.51	0.20	0.33
7	A	1142	1083	75.65	4.90	0.72	0.84
8	A	901	854	24.54	6.21	0.25	0.41
9	A	328	311	0.37	0.23	0.33	0.50
10	A	148	141	3.17	0.04	0.75	0.86
11	B	3156	2993	53.59	12.44	0.75	0.86
12	B	3084	2925	15.21	39.75	0.75	0.86
13	B	1551	1471	5.52	15.99	0.75	0.86
14	B	1454	1379	15.38	1.55	0.75	0.86
15	B	1283	1217	4.15	6.12	0.75	0.86
16	B	1118	1061	36.02	3.44	0.75	0.86
17	B	931	883	37.44	4.04	0.75	0.86
18	B	503	477	15.80	0.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.705	0.518
C2	-0.264	-0.705	0.518
F3	-0.264	1.409	-0.554
F4	0.264	-1.409	-0.554
H5	-0.020	1.211	1.447
H6	1.354	0.699	0.428
H7	0.020	-1.211	1.447
H8	-1.354	-0.699	0.428

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5051	1.3877	2.3701	1.0953	1.0935	2.1428	2.1441
C2	1.5051		2.3701	1.3877	2.1428	2.1441	1.0953	1.0935
F3	1.3877	2.3701		2.8676	2.0251	2.0222	3.3090	2.5681
F4	2.3701	1.3877	2.8676		3.3090	2.5681	2.0251	2.0222
H5	1.0953	2.1428	2.0251	3.3090		1.7857	2.4227	2.5425
H6	1.0935	2.1441	2.0222	2.5681	1.7857		2.5425	3.0477
H7	2.1428	1.0953	3.3090	2.0251	2.4227	2.5425		1.7857
H8	2.1441	1.0935	2.5681	2.0222	2.5425	3.0477	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.964	C1	C2	H7	109.981
C1	C2	H8	110.195	C2	C1	F3	109.964
C2	C1	H5	109.981	C2	C1	H6	110.195
F3	C1	H5	108.718	F3	C1	H6	108.603
F4	C2	H7	108.718	F4	C2	H8	108.603
H5	C1	H6	109.346	H7	C2	H8	109.346

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

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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