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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	-277.637419
Energy at 298.15K
HF Energy	-276.938899
Nuclear repulsion energy	125.043160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3069	2925
2	A_g	1511	1440
3	A_g	1461	1392
4	A_g	1109	1057
5	A_g	1080	1029
6	A_g	459	438
7	A_u	3142	2995
8	A_u	1231	1173
9	A_u	810	772
10	A_u	125	119
11	B_g	3118	2972
12	B_g	1292	1231
13	B_g	1178	1123
14	B_u	3071	2927
15	B_u	1519	1448
16	B_u	1353	1289
17	B_u	1095	1044
18	B_u	272	259

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.632	0.000
C2	-0.426	-0.632	0.000
F3	-0.426	1.731	0.000
F4	0.426	-1.731	0.000
H5	1.066	0.666	0.901
H6	1.066	0.666	-0.901
H7	-1.066	-0.666	0.901
H8	-1.066	-0.666	-0.901

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5237	1.3905	2.3624	1.1060	1.1060	2.1730	2.1730
C2	1.5237		2.3624	1.3905	2.1730	2.1730	1.1060	1.1060
F3	1.3905	2.3624		3.5647	2.0426	2.0426	2.6392	2.6392
F4	2.3624	1.3905	3.5647		2.6392	2.6392	2.0426	2.0426
H5	1.1060	2.1730	2.0426	2.6392		1.8024	2.5138	3.0932
H6	1.1060	2.1730	2.0426	2.6392	1.8024		3.0932	2.5138
H7	2.1730	1.1060	2.6392	2.0426	2.5138	3.0932		1.8024
H8	2.1730	1.1060	2.6392	2.0426	3.0932	2.5138	1.8024

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

using model chemistry: QCISD(T)/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	108.229	C1	C2	H7	110.437
C1	C2	H8	110.437	C2	C1	F3	108.229
C2	C1	H5	110.437	C2	C1	H6	110.437
F3	C1	H5	109.281	F3	C1	H6	109.281
F4	C2	H7	109.281	F4	C2	H8	109.281
H5	C1	H6	109.150	H7	C2	H8	109.150

	hartrees
Energy at 0K	-277.637663
Energy at 298.15K
HF Energy	-276.938532
Nuclear repulsion energy	127.191658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3112	2966
2	A	3060	2917
3	A	1489	1419
4	A	1453	1385
5	A	1301	1240
6	A	1143	1089
7	A	1134	1080
8	A	881	840
9	A	320	305
10	A	148	141
11	B	3124	2978
12	B	3048	2905
13	B	1486	1416
14	B	1404	1338
15	B	1261	1202
16	B	1103	1051
17	B	909	866
18	B	491	468

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.709	0.514
C2	-0.266	-0.709	0.514
F3	-0.266	1.422	-0.552
F4	0.266	-1.422	-0.552
H5	-0.020	1.212	1.459
H6	1.368	0.700	0.421
H7	0.020	-1.212	1.459
H8	-1.368	-0.700	0.421

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5143	1.3885	2.3830	1.1080	1.1066	2.1548	2.1597
C2	1.5143		2.3830	1.3885	2.1548	2.1597	1.1080	1.1066
F3	1.3885	2.3830		2.8941	2.0369	2.0344	3.3265	2.5818
F4	2.3830	1.3885	2.8941		3.3265	2.5818	2.0369	2.0344
H5	1.1080	2.1548	2.0369	3.3265		1.8077	2.4241	2.5598
H6	1.1066	2.1597	2.0344	2.5818	1.8077		2.5598	3.0741
H7	2.1548	1.1080	3.3265	2.0369	2.4241	2.5598		1.8077
H8	2.1597	1.1066	2.5818	2.0344	2.5598	3.0741	1.8077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.283	C1	C2	H7	109.543
C1	C2	H8	110.013	C2	C1	F3	110.283
C2	C1	H5	109.543	C2	C1	H6	110.013
F3	C1	H5	108.832	F3	C1	H6	108.717
F4	C2	H7	108.832	F4	C2	H8	108.717
H5	C1	H6	109.427	H7	C2	H8	109.427

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

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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