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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	-277.742074
Energy at 298.15K
HF Energy	-276.940544
Nuclear repulsion energy	126.249021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3097	2934	0.00
2	A_g	1554	1472	0.00
3	A_g	1496	1417	0.00
4	A_g	1131	1071	0.00
5	A_g	1107	1049	0.00
6	A_g	469	444	0.00
7	A_u	3168	3001	54.91
8	A_u	1268	1201	4.19
9	A_u	819	776	0.11
10	A_u	133	126	11.08
11	B_g	3143	2978	0.00
12	B_g	1321	1252	0.00
13	B_g	1213	1150	0.00
14	B_u	3102	2939	52.21
15	B_u	1563	1481	2.55
16	B_u	1395	1322	14.29
17	B_u	1137	1078	175.34
18	B_u	273	258	16.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.630	0.000
C2	-0.423	-0.630	0.000
F3	-0.423	1.713	0.000
F4	0.423	-1.713	0.000
H5	1.056	0.665	0.890
H6	1.056	0.665	-0.890
H7	-1.056	-0.665	0.890
H8	-1.056	-0.665	-0.890

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5180	1.3742	2.3433	1.0932	1.0932	2.1585	2.1585
C2	1.5180		2.3433	1.3742	2.1585	2.1585	1.0932	1.0932
F3	1.3742	2.3433		3.5291	2.0197	2.0197	2.6173	2.6173
F4	2.3433	1.3742	3.5291		2.6173	2.6173	2.0197	2.0197
H5	1.0932	2.1585	2.0197	2.6173		1.7809	2.4965	3.0666
H6	1.0932	2.1585	2.0197	2.6173	1.7809		3.0666	2.4965
H7	2.1585	1.0932	2.6173	2.0197	2.4965	3.0666		1.7809
H8	2.1585	1.0932	2.6173	2.0197	3.0666	2.4965	1.7809

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

using model chemistry: QCISD/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	108.134	C1	C2	H7	110.450
C1	C2	H8	110.450	C2	C1	F3	108.134
C2	C1	H5	110.450	C2	C1	H6	110.450
F3	C1	H5	109.353	F3	C1	H6	109.353
F4	C2	H7	109.353	F4	C2	H8	109.353
H5	C1	H6	109.077	H7	C2	H8	109.077

	hartrees
Energy at 0K	-277.742712
Energy at 298.15K
HF Energy	-276.940498
Nuclear repulsion energy	128.692938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	2973	19.08
2	A	3091	2929	30.98
3	A	1535	1455	0.39
4	A	1484	1406	15.64
5	A	1331	1261	1.84
6	A	1174	1112	54.91
7	A	1159	1098	24.51
8	A	903	855	18.57
9	A	322	305	0.33
10	A	146	138	2.89
11	B	3151	2985	41.86
12	B	3081	2919	13.85
13	B	1532	1452	6.09
14	B	1446	1370	10.11
15	B	1296	1228	5.68
16	B	1140	1080	37.62
17	B	930	881	31.13
18	B	502	475	14.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.259	0.708	0.519
C2	-0.259	-0.708	0.519
F3	-0.259	1.388	-0.555
F4	0.259	-1.388	-0.555
H5	-0.040	1.215	1.442
H6	1.350	0.708	0.442
H7	0.040	-1.215	1.442
H8	-1.350	-0.708	0.442

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5082	1.3727	2.3555	1.0950	1.0939	2.1448	2.1454
C2	1.5082		2.3555	1.3727	2.1448	2.1454	1.0950	1.0939
F3	1.3727	2.3555		2.8243	2.0166	2.0118	3.2949	2.5655
F4	2.3555	1.3727	2.8243		3.2949	2.5655	2.0166	2.0118
H5	1.0950	2.1448	2.0166	3.2949		1.7859	2.4318	2.5331
H6	1.0939	2.1454	2.0118	2.5655	1.7859		2.5331	3.0497
H7	2.1448	1.0950	3.2949	2.0166	2.4318	2.5331		1.7859
H8	2.1454	1.0939	2.5655	2.0118	2.5331	3.0497	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.603	C1	C2	H7	109.935
C1	C2	H8	110.054	C2	C1	F3	109.603
C2	C1	H5	109.935	C2	C1	H6	110.054
F3	C1	H5	109.096	F3	C1	H6	108.774
F4	C2	H7	109.096	F4	C2	H8	108.774
H5	C1	H6	109.354	H7	C2	H8	109.354

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

using model chemistry: QCISD/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)