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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	-277.855747
Energy at 298.15K
HF Energy	-277.036252
Nuclear repulsion energy	125.412508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3085	2949
2	A_g	1540	1472
3	A_g	1490	1425
4	A_g	1101	1052
5	A_g	1078	1030
6	A_g	460	440
7	A_u	3161	3022
8	A_u	1263	1207
9	A_u	831	794
10	A_u	118	113
11	B_g	3137	2999
12	B_g	1315	1257
13	B_g	1204	1151
14	B_u	3090	2954
15	B_u	1547	1479
16	B_u	1389	1328
17	B_u	1082	1035
18	B_u	285	272

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.629	0.000
C2	-0.426	-0.629	0.000
F3	-0.426	1.729	0.000
F4	0.426	-1.729	0.000
H5	1.051	0.673	0.893
H6	1.051	0.673	-0.893
H7	-1.051	-0.673	0.893
H8	-1.051	-0.673	-0.893

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5186	1.3914	2.3572	1.0913	1.0913	2.1620	2.1620
C2	1.5186		2.3572	1.3914	2.1620	2.1620	1.0913	1.0913
F3	1.3914	2.3572		3.5607	2.0233	2.0233	2.6377	2.6377
F4	2.3572	1.3914	3.5607		2.6377	2.6377	2.0233	2.0233
H5	1.0913	2.1620	2.0233	2.6377		1.7868	2.4962	3.0698
H6	1.0913	2.1620	2.0233	2.6377	1.7868		3.0698	2.4962
H7	2.1620	1.0913	2.6377	2.0233	2.4962	3.0698		1.7868
H8	2.1620	1.0913	2.6377	2.0233	3.0698	2.4962	1.7868

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

using model chemistry: CCSD(T)=FULL/TZVP

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	108.120	C1	C2	H7	110.802
C1	C2	H8	110.802	C2	C1	F3	108.120
C2	C1	H5	110.802	C2	C1	H6	110.802
F3	C1	H5	108.566	F3	C1	H6	108.566
F4	C2	H7	108.566	F4	C2	H8	108.566
H5	C1	H6	109.910	H7	C2	H8	109.910

	hartrees
Energy at 0K	-277.856474
Energy at 298.15K
HF Energy	-277.036497
Nuclear repulsion energy	127.511285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3128	2990
2	A	3075	2940
3	A	1516	1449
4	A	1475	1410
5	A	1322	1264
6	A	1151	1101
7	A	1132	1082
8	A	880	841
9	A	327	313
10	A	152	145
11	B	3140	3002
12	B	3065	2930
13	B	1514	1447
14	B	1433	1370
15	B	1285	1228
16	B	1105	1056
17	B	917	876
18	B	503	481

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.705	0.512
C2	-0.266	-0.705	0.512
F3	-0.266	1.428	-0.548
F4	0.266	-1.428	-0.548
H5	-0.024	1.202	1.443
H6	1.353	0.704	0.413
H7	0.024	-1.202	1.443
H8	-1.353	-0.704	0.413

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5067	1.3887	2.3817	1.0939	1.0920	2.1353	2.1485
C2	1.5067		2.3817	1.3887	2.1353	2.1485	1.0939	1.0920
F3	1.3887	2.3817		2.9051	2.0180	2.0169	3.3107	2.5788
F4	2.3817	1.3887	2.9051		3.3107	2.5788	2.0180	2.0169
H5	1.0939	2.1353	2.0180	3.3107		1.7901	2.4035	2.5416
H6	1.0920	2.1485	2.0169	2.5788	1.7901		2.5416	3.0507
H7	2.1353	1.0939	3.3107	2.0180	2.4035	2.5416		1.7901
H8	2.1485	1.0920	2.5788	2.0169	2.5416	3.0507	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.620	C1	C2	H7	109.356
C1	C2	H8	110.516	C2	C1	F3	110.620
C2	C1	H5	109.356	C2	C1	H6	110.516
F3	C1	H5	108.159	F3	C1	H6	108.193
F4	C2	H7	108.159	F4	C2	H8	108.193
H5	C1	H6	109.957	H7	C2	H8	109.957

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

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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