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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	-277.531974
Energy at 298.15K
HF Energy	-276.920646
Nuclear repulsion energy	125.519166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3137	2956	0.00
2	A_g	1591	1499	0.00
3	A_g	1510	1423	0.00
4	A_g	1136	1070	0.00
5	A_g	1105	1042	0.00
6	A_g	468	441	0.00
7	A_u	3218	3032	56.90
8	A_u	1264	1191	2.93
9	A_u	841	792	0.10
10	A_u	142	134	13.04
11	B_g	3196	3011	0.00
12	B_g	1338	1261	0.00
13	B_g	1218	1147	0.00
14	B_u	3142	2960	51.67
15	B_u	1599	1507	2.00
16	B_u	1399	1318	16.87
17	B_u	1117	1052	170.73
18	B_u	279	263	19.85

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: MP2=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	107.652	C1	C2	H7	110.777
C1	C2	H8	110.777	C2	C1	F3	107.652
C2	C1	H5	110.777	C2	C1	H6	110.777
F3	C1	H5	109.075	F3	C1	H6	109.075
F4	C2	H7	109.075	F4	C2	H8	109.075
H5	C1	H6	109.437	H7	C2	H8	109.437

	hartrees
Energy at 0K	-277.532315
Energy at 298.15K
HF Energy	-276.919917
Nuclear repulsion energy	127.913424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3000	15.82
2	A	3125	2944	35.18
3	A	1571	1480	0.04
4	A	1497	1411	19.83
5	A	1336	1259	0.85
6	A	1181	1112	0.06
7	A	1159	1092	71.75
8	A	916	863	25.55
9	A	334	314	0.49
10	A	151	142	3.32
11	B	3196	3011	42.14
12	B	3116	2936	13.04
13	B	1568	1478	5.12
14	B	1462	1377	13.13
15	B	1291	1216	3.78
16	B	1129	1064	33.33
17	B	939	884	34.70
18	B	510	481	16.89

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	109.514	C1	C2	H7	110.305
C1	C2	H8	110.312	C2	C1	F3	109.514
C2	C1	H5	110.305	C2	C1	H6	110.312
F3	C1	H5	108.607	F3	C1	H6	108.494
F4	C2	H7	108.607	F4	C2	H8	108.494
H5	C1	H6	109.565	H7	C2	H8	109.565

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

using model chemistry: MP2=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)