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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	-277.954635
Energy at 298.15K
HF Energy	-277.038771
Nuclear repulsion energy	125.493402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3065	2963
2	A_g	1528	1477
3	A_g	1452	1404
4	A_g	1101	1064
5	A_g	1067	1032
6	A_g	458	443
7	A_u	3138	3034
8	A_u	1236	1195
9	A_u	813	786
10	A_u	114	110
11	B_g	3113	3010
12	B_g	1304	1261
13	B_g	1179	1140
14	B_u	3070	2968
15	B_u	1535	1484
16	B_u	1363	1318
17	B_u	1076	1041
18	B_u	277	268

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.627	0.000
C2	-0.427	-0.627	0.000
F3	-0.427	1.725	0.000
F4	0.427	-1.725	0.000
H5	1.053	0.673	0.893
H6	1.053	0.673	-0.893
H7	-1.053	-0.673	0.893
H8	-1.053	-0.673	-0.893

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5175	1.3915	2.3519	1.0916	1.0916	2.1632	2.1632
C2	1.5175		2.3519	1.3915	2.1632	2.1632	1.0916	1.0916
F3	1.3915	2.3519		3.5543	2.0239	2.0239	2.6344	2.6344
F4	2.3519	1.3915	3.5543		2.6344	2.6344	2.0239	2.0239
H5	1.0916	2.1632	2.0239	2.6344		1.7868	2.4992	3.0723
H6	1.0916	2.1632	2.0239	2.6344	1.7868		3.0723	2.4992
H7	2.1632	1.0916	2.6344	2.0239	2.4992	3.0723		1.7868
H8	2.1632	1.0916	2.6344	2.0239	3.0723	2.4992	1.7868

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

using model chemistry: QCISD(T)/aug-cc-pVTZ

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	107.816	C1	C2	H7	110.958
C1	C2	H8	110.958	C2	C1	F3	107.816
C2	C1	H5	110.958	C2	C1	H6	110.958
F3	C1	H5	108.582	F3	C1	H6	108.582
F4	C2	H7	108.582	F4	C2	H8	108.582
H5	C1	H6	109.862	H7	C2	H8	109.862

	hartrees
Energy at 0K	-277.955830
Energy at 298.15K
HF Energy	-277.039387
Nuclear repulsion energy	127.641275

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.704	0.514
C2	-0.268	-0.704	0.514
F3	-0.268	1.421	-0.548
F4	0.268	-1.421	-0.548
H5	-0.016	1.207	1.443
H6	1.355	0.702	0.407
H7	0.016	-1.207	1.443
H8	-1.355	-0.702	0.407

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5056	1.3892	2.3754	1.0940	1.0922	2.1392	2.1495
C2	1.5056		2.3754	1.3892	2.1392	2.1495	1.0940	1.0922
F3	1.3892	2.3754		2.8923	2.0181	2.0154	3.3094	2.5696
F4	2.3754	1.3892	2.8923		3.3094	2.5696	2.0181	2.0154
H5	1.0940	2.1392	2.0181	3.3094		1.7909	2.4144	2.5514
H6	1.0922	2.1495	2.0154	2.5696	1.7909		2.5514	3.0519
H7	2.1392	1.0940	3.3094	2.0181	2.4144	2.5514		1.7909
H8	2.1495	1.0922	2.5696	2.0154	2.5514	3.0519	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.219	C1	C2	H7	109.741
C1	C2	H8	110.663	C2	C1	F3	110.219
C2	C1	H5	109.741	C2	C1	H6	110.663
F3	C1	H5	108.134	F3	C1	H6	108.026
F4	C2	H7	108.134	F4	C2	H8	108.026
H5	C1	H6	110.006	H7	C2	H8	110.006

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

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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