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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	-277.637847
Energy at 298.15K
HF Energy	-276.938832
Nuclear repulsion energy	124.997951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3074	2972
2	A_g	1512	1462
3	A_g	1461	1412
4	A_g	1109	1073
5	A_g	1077	1042
6	A_g	458	443
7	A_u	3149	3045
8	A_u	1230	1189
9	A_u	811	784
10	A_u	126	122
11	B_g	3125	3022
12	B_g	1292	1250
13	B_g	1179	1140
14	B_u	3076	2974
15	B_u	1521	1470
16	B_u	1353	1308
17	B_u	1091	1055
18	B_u	270	261

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.631	0.000
C2	-0.426	-0.631	0.000
F3	-0.426	1.732	0.000
F4	0.426	-1.732	0.000
H5	1.066	0.665	0.901
H6	1.066	0.665	-0.901
H7	-1.066	-0.665	0.901
H8	-1.066	-0.665	-0.901

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5233	1.3917	2.3630	1.1058	1.1058	2.1724	2.1724
C2	1.5233		2.3630	1.3917	2.1724	2.1724	1.1058	1.1058
F3	1.3917	2.3630		3.5666	2.0435	2.0435	2.6394	2.6394
F4	2.3630	1.3917	3.5666		2.6394	2.6394	2.0435	2.0435
H5	1.1058	2.1724	2.0435	2.6394		1.8021	2.5133	3.0926
H6	1.1058	2.1724	2.0435	2.6394	1.8021		3.0926	2.5133
H7	2.1724	1.1058	2.6394	2.0435	2.5133	3.0926		1.8021
H8	2.1724	1.1058	2.6394	2.0435	3.0926	2.5133	1.8021

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

using model chemistry: MP4/cc-pVDZ

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	108.232	C1	C2	H7	110.437
C1	C2	H8	110.437	C2	C1	F3	108.232
C2	C1	H5	110.437	C2	C1	H6	110.437
F3	C1	H5	109.284	F3	C1	H6	109.284
F4	C2	H7	109.284	F4	C2	H8	109.284
H5	C1	H6	109.143	H7	C2	H8	109.143

	hartrees
Energy at 0K	-277.638153
Energy at 298.15K
HF Energy	-276.938453
Nuclear repulsion energy	127.139831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3118	3015
2	A	3064	2963
3	A	1490	1441
4	A	1453	1405
5	A	1301	1257
6	A	1142	1104
7	A	1133	1096
8	A	881	852
9	A	320	309
10	A	149	144
11	B	3130	3027
12	B	3052	2951
13	B	1487	1437
14	B	1404	1358
15	B	1260	1218
16	B	1100	1063
17	B	908	878
18	B	490	474

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.709	0.515
C2	-0.265	-0.709	0.515
F3	-0.265	1.423	-0.553
F4	0.265	-1.423	-0.553
H5	-0.023	1.210	1.460
H6	1.368	0.701	0.424
H7	0.023	-1.210	1.460
H8	-1.368	-0.701	0.424

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5137	1.3896	2.3842	1.1081	1.1065	2.1527	2.1595
C2	1.5137		2.3842	1.3896	2.1527	2.1595	1.1081	1.1065
F3	1.3896	2.3842		2.8954	2.0380	2.0355	3.3268	2.5849
F4	2.3842	1.3896	2.8954		3.3268	2.5849	2.0380	2.0355
H5	1.1081	2.1527	2.0380	3.3268		1.8076	2.4208	2.5561
H6	1.1065	2.1595	2.0355	2.5849	1.8076		2.5561	3.0743
H7	2.1527	1.1081	3.3268	2.0380	2.4208	2.5561		1.8076
H8	2.1595	1.1065	2.5849	2.0355	2.5561	3.0743	1.8076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.343	C1	C2	H7	109.420
C1	C2	H8	110.040	C2	C1	F3	110.343
C2	C1	H5	109.420	C2	C1	H6	110.040
F3	C1	H5	108.848	F3	C1	H6	108.742
F4	C2	H7	108.848	F4	C2	H8	108.742
H5	C1	H6	109.424	H7	C2	H8	109.424

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

using model chemistry: MP4/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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