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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	-278.149867
Energy at 298.15K
HF Energy	-277.908961
Nuclear repulsion energy	125.585573

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	3095	3095	0.00	208.60	0.09	0.16
2	A_g	1552	1552	0.00	17.09	0.75	0.85
3	A_g	1491	1491	0.00	3.64	0.43	0.60
4	A_g	1106	1106	0.00	7.27	0.44	0.62
5	A_g	1071	1071	0.00	8.49	0.60	0.75
6	A_g	462	462	0.00	3.14	0.51	0.67
7	A_u	3169	3169	68.17	0.00	0.00	0.00
8	A_u	1259	1259	3.96	0.00	0.00	0.00
9	A_u	834	834	0.14	0.00	0.00	0.00
10	A_u	132	132	14.16	0.00	0.00	0.00
11	B_g	3143	3143	0.00	128.79	0.75	0.86
12	B_g	1328	1328	0.00	14.72	0.75	0.86
13	B_g	1202	1202	0.00	4.95	0.75	0.86
14	B_u	3100	3100	68.03	0.00	0.09	0.00
15	B_u	1562	1562	2.32	0.00	0.00	0.00
16	B_u	1391	1391	12.74	0.00	0.00	0.00
17	B_u	1079	1079	203.11	0.00	0.00	0.00
18	B_u	282	282	20.85	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.626	0.000
C2	-0.425	-0.626	0.000
F3	-0.425	1.726	0.000
F4	0.425	-1.726	0.000
H5	1.052	0.670	0.892
H6	1.052	0.670	-0.892
H7	-1.052	-0.670	0.892
H8	-1.052	-0.670	-0.892

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5136	1.3905	2.3524	1.0906	1.0906	2.1577	2.1577
C2	1.5136		2.3524	1.3905	2.1577	2.1577	1.0906	1.0906
F3	1.3905	2.3524		3.5558	2.0229	2.0229	2.6324	2.6324
F4	2.3524	1.3905	3.5558		2.6324	2.6324	2.0229	2.0229
H5	1.0906	2.1577	2.0229	2.6324		1.7832	2.4939	3.0658
H6	1.0906	2.1577	2.0229	2.6324	1.7832		3.0658	2.4939
H7	2.1577	1.0906	2.6324	2.0229	2.4939	3.0658		1.7832
H8	2.1577	1.0906	2.6324	2.0229	3.0658	2.4939	1.7832

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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	108.123	C1	C2	H7	110.852
C1	C2	H8	110.852	C2	C1	F3	108.123
C2	C1	H5	110.852	C2	C1	H6	110.852
F3	C1	H5	108.633	F3	C1	H6	108.633
F4	C2	H7	108.633	F4	C2	H8	108.633
H5	C1	H6	109.677	H7	C2	H8	109.677

	hartrees
Energy at 0K	-278.150309
Energy at 298.15K
HF Energy	-277.909150
Nuclear repulsion energy	127.711175

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	3135	3135	20.70	102.49	0.73	0.84
2	A	3085	3085	42.36	179.67	0.02	0.04
3	A	1530	1530	0.03	1.75	0.75	0.85
4	A	1474	1474	16.71	4.21	0.41	0.58
5	A	1329	1329	1.76	18.23	0.72	0.84
6	A	1155	1155	0.16	0.92	0.12	0.21
7	A	1124	1124	83.80	4.35	0.74	0.85
8	A	885	885	30.18	5.04	0.26	0.41
9	A	331	331	0.32	0.43	0.40	0.57
10	A	152	152	3.86	0.07	0.75	0.86
11	B	3148	3148	51.03	13.06	0.75	0.86
12	B	3074	3074	15.78	40.99	0.75	0.86
13	B	1527	1527	7.81	12.94	0.75	0.86
14	B	1439	1439	10.93	0.97	0.75	0.86
15	B	1284	1284	4.84	5.39	0.75	0.86
16	B	1099	1099	42.98	3.50	0.75	0.86
17	B	917	917	47.42	3.73	0.75	0.86
18	B	502	502	17.37	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.702	0.512
C2	-0.267	-0.702	0.512
F3	-0.267	1.424	-0.546
F4	0.267	-1.424	-0.546
H5	-0.010	1.207	1.441
H6	1.353	0.696	0.404
H7	0.010	-1.207	1.441
H8	-1.353	-0.696	0.404

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5026	1.3882	2.3748	1.0933	1.0914	2.1390	2.1433
C2	1.5026		2.3748	1.3882	2.1390	2.1433	1.0933	1.0914
F3	1.3882	2.3748		2.8975	2.0159	2.0149	3.3091	2.5648
F4	2.3748	1.3882	2.8975		3.3091	2.5648	2.0159	2.0149
H5	1.0933	2.1390	2.0159	3.3091		1.7873	2.4145	2.5502
H6	1.0914	2.1433	2.0149	2.5648	1.7873		2.5502	3.0439
H7	2.1390	1.0933	3.3091	2.0159	2.4145	2.5502		1.7873
H8	2.1433	1.0914	2.5648	2.0149	2.5502	3.0439	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.417	C1	C2	H7	109.972
C1	C2	H8	110.433	C2	C1	F3	110.417
C2	C1	H5	109.972	C2	C1	H6	110.433
F3	C1	H5	108.070	F3	C1	H6	108.106
F4	C2	H7	108.070	F4	C2	H8	108.106
H5	C1	H6	109.790	H7	C2	H8	109.790

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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