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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	-277.717152
Energy at 298.15K
HF Energy	-276.961805
Nuclear repulsion energy	123.941685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3084	3013
2	A_g	1569	1533
3	A_g	1491	1456
4	A_g	1121	1095
5	A_g	1084	1059
6	A_g	461	450
7	A_u	3158	3085
8	A_u	1246	1217
9	A_u	827	808
10	A_u	137	134
11	B_g	3135	3062
12	B_g	1317	1287
13	B_g	1203	1176
14	B_u	3088	3017
15	B_u	1577	1541
16	B_u	1379	1347
17	B_u	1094	1069
18	B_u	274	267

Atom	x (Å)	y (Å)	z (Å)
C1	0.434	0.626	0.000
C2	-0.434	-0.626	0.000
F3	-0.434	1.746	0.000
F4	0.434	-1.746	0.000
H5	1.062	0.681	0.905
H6	1.062	0.681	-0.905
H7	-1.062	-0.681	0.905
H8	-1.062	-0.681	-0.905

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5248	1.4173	2.3726	1.1029	1.1029	2.1839	2.1839
C2	1.5248		2.3726	1.4173	2.1839	2.1839	1.1029	1.1029
F3	1.4173	2.3726		3.5987	2.0477	2.0477	2.6656	2.6656
F4	2.3726	1.4173	3.5987		2.6656	2.6656	2.0477	2.0477
H5	1.1029	2.1839	2.0477	2.6656		1.8106	2.5236	3.1059
H6	1.1029	2.1839	2.0477	2.6656	1.8106		3.1059	2.5236
H7	2.1839	1.1029	2.6656	2.0477	2.5236	3.1059		1.8106
H8	2.1839	1.1029	2.6656	2.0477	3.1059	2.5236	1.8106

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

using model chemistry: MP4/aug-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	107.442	C1	C2	H7	111.414
C1	C2	H8	111.414	C2	C1	F3	107.442
C2	C1	H5	111.414	C2	C1	H6	111.414
F3	C1	H5	108.039	F3	C1	H6	108.039
F4	C2	H7	108.039	F4	C2	H8	108.039
H5	C1	H6	110.330	H7	C2	H8	110.330

	hartrees
Energy at 0K	-277.718189
Energy at 298.15K
HF Energy	-276.962359
Nuclear repulsion energy	126.124316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3125	3053
2	A	3073	3002
3	A	1550	1515
4	A	1477	1443
5	A	1314	1284
6	A	1167	1140
7	A	1139	1113
8	A	901	881
9	A	329	321
10	A	148	145
11	B	3138	3065
12	B	3062	2991
13	B	1548	1512
14	B	1442	1409
15	B	1271	1242
16	B	1110	1085
17	B	925	904
18	B	502	491

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.707	0.525
C2	-0.271	-0.707	0.525
F3	-0.271	1.434	-0.558
F4	0.271	-1.434	-0.558
H5	-0.024	1.223	1.457
H6	1.369	0.711	0.414
H7	0.024	-1.223	1.457
H8	-1.369	-0.711	0.414

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5137	1.4131	2.3993	1.1058	1.1037	2.1569	2.1709
C2	1.5137		2.3993	1.4131	2.1569	2.1709	1.1058	1.1037
F3	1.4131	2.3993		2.9194	2.0416	2.0395	3.3480	2.5988
F4	2.3993	1.4131	2.9194		3.3480	2.5988	2.0416	2.0395
H5	1.1058	2.1569	2.0416	3.3480		1.8142	2.4458	2.5761
H6	1.1037	2.1709	2.0395	2.5988	1.8142		2.5761	3.0857
H7	2.1569	1.1058	3.3480	2.0416	2.4458	2.5761		1.8142
H8	2.1709	1.1037	2.5988	2.0395	2.5761	3.0857	1.8142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.075	C1	C2	H7	109.877
C1	C2	H8	111.114	C2	C1	F3	110.075
C2	C1	H5	109.877	C2	C1	H6	111.114
F3	C1	H5	107.667	F3	C1	H6	107.627
F4	C2	H7	107.667	F4	C2	H8	107.627
H5	C1	H6	110.395	H7	C2	H8	110.395

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

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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