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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	-277.933327
Energy at 298.15K	-277.927901
HF Energy	-276.922121
Nuclear repulsion energy	126.953999

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	3263	3075	0.00	193.58	0.10	0.18
2	A_g	1680	1583	0.00	19.19	0.74	0.85
3	A_g	1618	1524	0.00	3.01	0.51	0.67
4	A_g	1193	1124	0.00	11.34	0.73	0.84
5	A_g	1170	1103	0.00	8.57	0.23	0.37
6	A_g	497	468	0.00	2.59	0.46	0.63
7	A_u	3331	3139	90.18	0.00	0.00	0.00
8	A_u	1356	1278	6.93	0.00	0.00	0.00
9	A_u	881	830	0.71	0.00	0.00	0.00
10	A_u	145	136	15.82	0.00	0.00	0.00
11	B_g	3305	3114	0.00	123.72	0.75	0.86
12	B_g	1420	1338	0.00	18.17	0.75	0.86
13	B_g	1296	1221	0.00	4.65	0.75	0.86
14	B_u	3265	3077	73.00	0.00	0.00	0.00
15	B_u	1687	1590	3.23	0.00	0.00	0.00
16	B_u	1499	1412	28.40	0.00	0.00	0.00
17	B_u	1196	1127	253.52	0.00	0.00	0.00
18	B_u	306	288	23.50	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.428	0.623	0.000
C2	-0.428	-0.623	0.000
F3	-0.428	1.724	0.000
F4	0.428	-1.724	0.000
H5	1.058	0.660	0.892
H6	1.058	0.660	-0.892
H7	-1.058	-0.660	0.892
H8	-1.058	-0.660	-0.892

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5110	1.3948	2.3466	1.0924	1.0924	2.1558	2.1558
C2	1.5110		2.3466	1.3948	2.1558	2.1558	1.0924	1.0924
F3	1.3948	2.3466		3.5526	2.0333	2.0333	2.6220	2.6220
F4	2.3466	1.3948	3.5526		2.6220	2.6220	2.0333	2.0333
H5	1.0924	2.1558	2.0333	2.6220		1.7834	2.4935	3.0656
H6	1.0924	2.1558	2.0333	2.6220	1.7834		3.0656	2.4935
H7	2.1558	1.0924	2.6220	2.0333	2.4935	3.0656		1.7834
H8	2.1558	1.0924	2.6220	2.0333	3.0656	2.4935	1.7834

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

using model chemistry: G2

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	107.939	C1	C2	H7	110.891
C1	C2	H8	110.891	C2	C1	F3	107.939
C2	C1	H5	110.891	C2	C1	H6	110.891
F3	C1	H5	108.876	F3	C1	H6	108.876
F4	C2	H7	108.876	F4	C2	H8	108.876
H5	C1	H6	109.313	H7	C2	H8	109.313

	hartrees
Energy at 0K	-277.934517
Energy at 298.15K	-277.929177
HF Energy	-276.921403
Nuclear repulsion energy	129.206409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3109	27.57
2	A	3258	3069	44.61
3	A	1662	1566	0.07
4	A	1607	1514	26.20
5	A	1424	1342	2.84
6	A	1251	1178	24.46
7	A	1230	1159	84.21
8	A	956	901	31.30
9	A	348	328	0.28
10	A	150	142	4.41
11	B	3314	3122	69.78
12	B	3242	3055	21.47
13	B	1658	1562	4.05
14	B	1563	1472	21.67
15	B	1383	1303	7.59
16	B	1211	1141	48.03
17	B	1002	944	51.50
18	B	541	510	20.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.702	0.524
C2	-0.265	-0.702	0.524
F3	-0.265	1.399	-0.558
F4	0.265	-1.399	-0.558
H5	-0.022	1.217	1.446
H6	1.354	0.696	0.432
H7	0.022	-1.217	1.446
H8	-1.354	-0.696	0.432

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5009	1.3920	2.3635	1.0951	1.0931	2.1430	2.1416
C2	1.5009		2.3635	1.3920	2.1430	2.1416	1.0951	1.0931
F3	1.3920	2.3635		2.8488	2.0273	2.0243	3.3084	2.5609
F4	2.3635	1.3920	2.8488		3.3084	2.5609	2.0273	2.0243
H5	1.0951	2.1430	2.0273	3.3084		1.7876	2.4342	2.5423
H6	1.0931	2.1416	2.0243	2.5609	1.7876		2.5423	3.0457
H7	2.1430	1.0951	3.3084	2.0273	2.4342	2.5423		1.7876
H8	2.1416	1.0931	2.5609	2.0243	2.5423	3.0457	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.892	C1	C2	H7	110.126
C1	C2	H8	110.509	C2	C1	F3	109.892
C2	C1	H5	110.126	C2	C1	H6	110.509
F3	C1	H5	108.370	F3	C1	H6	108.396
F4	C2	H7	108.370	F4	C2	H8	108.396
H5	C1	H6	109.500	H7	C2	H8	109.500

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

using model chemistry: G2

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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