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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	-277.734554
Energy at 298.15K
HF Energy	-276.940776
Nuclear repulsion energy	126.611312

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	3125	2937	0.00	168.67	0.09	0.16
2	A_g	1559	1466	0.00	15.95	0.73	0.85
3	A_g	1495	1405	0.00	2.01	0.59	0.74
4	A_g	1140	1072	0.00	8.44	0.75	0.86
5	A_g	1120	1053	0.00	6.56	0.13	0.24
6	A_g	472	444	0.00	2.28	0.45	0.62
7	A_u	3205	3012	47.02	0.00	0.00	0.00
8	A_u	1276	1199	3.69	0.00	0.00	0.00
9	A_u	831	781	0.04	0.00	0.00	0.00
10	A_u	139	131	10.64	0.00	0.00	0.00
11	B_g	3181	2990	0.00	100.70	0.75	0.86
12	B_g	1341	1260	0.00	14.49	0.75	0.86
13	B_g	1216	1143	0.00	3.17	0.75	0.86
14	B_u	3131	2943	49.02	0.00	0.00	0.00
15	B_u	1570	1476	2.58	0.00	0.00	0.00
16	B_u	1395	1312	12.99	0.00	0.00	0.00
17	B_u	1145	1076	167.26	0.00	0.00	0.00
18	B_u	272	255	15.60	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.421	0.627	0.000
C2	-0.421	-0.627	0.000
F3	-0.421	1.709	0.000
F4	0.421	-1.709	0.000
H5	1.054	0.657	0.887
H6	1.054	0.657	-0.887
H7	-1.054	-0.657	0.887
H8	-1.054	-0.657	-0.887

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5099	1.3716	2.3361	1.0902	1.0902	2.1472	2.1472
C2	1.5099		2.3361	1.3716	2.1472	2.1472	1.0902	1.0902
F3	1.3716	2.3361		3.5210	2.0175	2.0175	2.6053	2.6053
F4	2.3361	1.3716	3.5210		2.6053	2.6053	2.0175	2.0175
H5	1.0902	2.1472	2.0175	2.6053		1.7739	2.4843	3.0526
H6	1.0902	2.1472	2.0175	2.6053	1.7739		3.0526	2.4843
H7	2.1472	1.0902	2.6053	2.0175	2.4843	3.0526		1.7739
H8	2.1472	1.0902	2.6053	2.0175	3.0526	2.4843	1.7739

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	108.241	C1	C2	H7	110.299
C1	C2	H8	110.299	C2	C1	F3	108.241
C2	C1	H5	110.299	C2	C1	H6	110.299
F3	C1	H5	109.548	F3	C1	H6	109.548
F4	C2	H7	109.548	F4	C2	H8	109.548
H5	C1	H6	108.892	H7	C2	H8	108.892

	hartrees
Energy at 0K	-277.735450
Energy at 298.15K
HF Energy	-276.940705
Nuclear repulsion energy	129.072004

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	3175	2984	15.95	77.73	0.75	0.86
2	A	3117	2930	29.96	149.68	0.03	0.06
3	A	1538	1445	0.13	2.05	0.67	0.80
4	A	1484	1395	16.27	2.91	0.57	0.72
5	A	1345	1264	1.15	15.45	0.71	0.83
6	A	1179	1108	66.99	3.24	0.43	0.61
7	A	1168	1097	9.63	2.28	0.52	0.69
8	A	912	858	18.40	6.05	0.22	0.36
9	A	327	307	0.41	0.16	0.30	0.46
10	A	152	143	2.71	0.04	0.75	0.85
11	B	3187	2996	34.85	13.77	0.75	0.86
12	B	3110	2923	12.12	29.94	0.75	0.86
13	B	1535	1442	6.41	11.56	0.75	0.86
14	B	1445	1358	9.62	0.78	0.75	0.86
15	B	1304	1226	5.34	4.43	0.75	0.86
16	B	1143	1075	36.97	2.72	0.75	0.86
17	B	936	879	29.20	2.82	0.75	0.86
18	B	506	475	13.49	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.257	0.704	0.518
C2	-0.257	-0.704	0.518
F3	-0.257	1.384	-0.555
F4	0.257	-1.384	-0.555
H5	-0.040	1.207	1.441
H6	1.346	0.702	0.446
H7	0.040	-1.207	1.441
H8	-1.346	-0.702	0.446

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4994	1.3705	2.3474	1.0921	1.0909	2.1334	2.1336
C2	1.4994		2.3474	1.3705	2.1334	2.1336	1.0921	1.0909
F3	1.3705	2.3474		2.8146	2.0152	2.0092	3.2838	2.5563
F4	2.3474	1.3705	2.8146		3.2838	2.5563	2.0152	2.0092
H5	1.0921	2.1334	2.0152	3.2838		1.7796	2.4157	2.5177
H6	1.0909	2.1336	2.0092	2.5563	1.7796		2.5177	3.0357
H7	2.1334	1.0921	3.2838	2.0152	2.4157	2.5177		1.7796
H8	2.1336	1.0909	2.5563	2.0092	2.5177	3.0357	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.674	C1	C2	H7	109.819
C1	C2	H8	109.906	C2	C1	F3	109.674
C2	C1	H5	109.819	C2	C1	H6	109.906
F3	C1	H5	109.313	F3	C1	H6	108.892
F4	C2	H7	109.313	F4	C2	H8	108.892
H5	C1	H6	109.218	H7	C2	H8	109.218

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

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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