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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	-277.927991
Energy at 298.15K
HF Energy	-277.034316
Nuclear repulsion energy	125.836604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3068	2991
2	A_g	1526	1487
3	A_g	1465	1428
4	A_g	1109	1081
5	A_g	1089	1061
6	A_g	463	452
7	A_u	3140	3061
8	A_u	1250	1218
9	A_u	813	792
10	A_u	121	118
11	B_g	3115	3036
12	B_g	1310	1277
13	B_g	1189	1159
14	B_u	3073	2996
15	B_u	1536	1497
16	B_u	1371	1337
17	B_u	1103	1075
18	B_u	277	270

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.628	0.000
C2	-0.425	-0.628	0.000
F3	-0.425	1.721	0.000
F4	0.425	-1.721	0.000
H5	1.053	0.668	0.891
H6	1.053	0.668	-0.891
H7	-1.053	-0.668	0.891
H8	-1.053	-0.668	-0.891

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5158	1.3844	2.3492	1.0908	1.0908	2.1578	2.1578
C2	1.5158		2.3492	1.3844	2.1578	2.1578	1.0908	1.0908
F3	1.3844	2.3492		3.5459	2.0210	2.0210	2.6266	2.6266
F4	2.3492	1.3844	3.5459		2.6266	2.6266	2.0210	2.0210
H5	1.0908	2.1578	2.0210	2.6266		1.7818	2.4938	3.0649
H6	1.0908	2.1578	2.0210	2.6266	1.7818		3.0649	2.4938
H7	2.1578	1.0908	2.6266	2.0210	2.4938	3.0649		1.7818
H8	2.1578	1.0908	2.6266	2.0210	3.0649	2.4938	1.7818

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

using model chemistry: CCSD(T)/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	108.106	C1	C2	H7	110.690
C1	C2	H8	110.690	C2	C1	F3	108.106
C2	C1	H5	110.690	C2	C1	H6	110.690
F3	C1	H5	108.891	F3	C1	H6	108.891
F4	C2	H7	108.891	F4	C2	H8	108.891
H5	C1	H6	109.523	H7	C2	H8	109.523

	hartrees
Energy at 0K	-277.928987
Energy at 298.15K
HF Energy	-277.034691
Nuclear repulsion energy	127.976170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3109	3030
2	A	3060	2983
3	A	1504	1466
4	A	1456	1419
5	A	1314	1281
6	A	1146	1117
7	A	1142	1113
8	A	884	862
9	A	323	315
10	A	151	147
11	B	3122	3043
12	B	3050	2973
13	B	1501	1464
14	B	1418	1382
15	B	1276	1244
16	B	1114	1086
17	B	919	896
18	B	499	486

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.704	0.511
C2	-0.265	-0.704	0.511
F3	-0.265	1.418	-0.547
F4	0.265	-1.418	-0.547
H5	-0.020	1.202	1.442
H6	1.352	0.701	0.415
H7	0.020	-1.202	1.442
H8	-1.352	-0.701	0.415

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5048	1.3822	2.3716	1.0932	1.0914	2.1353	2.1443
C2	1.5048		2.3716	1.3822	2.1353	2.1443	1.0932	1.0914
F3	1.3822	2.3716		2.8849	2.0160	2.0133	3.3019	2.5686
F4	2.3716	1.3822	2.8849		3.3019	2.5686	2.0160	2.0133
H5	1.0932	2.1353	2.0160	3.3019		1.7857	2.4041	2.5397
H6	1.0914	2.1443	2.0133	2.5686	1.7857		2.5397	3.0458
H7	2.1353	1.0932	3.3019	2.0160	2.4041	2.5397		1.7857
H8	2.1443	1.0914	2.5686	2.0133	2.5397	3.0458	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.394	C1	C2	H7	109.534
C1	C2	H8	110.353	C2	C1	F3	110.394
C2	C1	H5	109.534	C2	C1	H6	110.353
F3	C1	H5	108.491	F3	C1	H6	108.380
F4	C2	H7	108.491	F4	C2	H8	108.380
H5	C1	H6	109.654	H7	C2	H8	109.654

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

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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