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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	-277.645484
Energy at 298.15K
HF Energy	-276.939109
Nuclear repulsion energy	125.158577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3075	2962
2	A_g	1514	1458
3	A_g	1463	1409
4	A_g	1111	1070
5	A_g	1082	1042
6	A_g	458	441
7	A_u	3149	3033
8	A_u	1234	1189
9	A_u	812	782
10	A_u	126	121
11	B_g	3125	3010
12	B_g	1294	1247
13	B_g	1181	1137
14	B_u	3077	2964
15	B_u	1522	1466
16	B_u	1356	1306
17	B_u	1098	1058
18	B_u	271	261

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.631	0.000
C2	-0.426	-0.631	0.000
F3	-0.426	1.729	0.000
F4	0.426	-1.729	0.000
H5	1.065	0.665	0.900
H6	1.065	0.665	-0.900
H7	-1.065	-0.665	0.900
H8	-1.065	-0.665	-0.900

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5223	1.3893	2.3600	1.1049	1.1049	2.1711	2.1711
C2	1.5223		2.3600	1.3893	2.1711	2.1711	1.1049	1.1049
F3	1.3893	2.3600		3.5612	2.0408	2.0408	2.6367	2.6367
F4	2.3600	1.3893	3.5612		2.6367	2.6367	2.0408	2.0408
H5	1.1049	2.1711	2.0408	2.6367		1.8006	2.5118	3.0905
H6	1.1049	2.1711	2.0408	2.6367	1.8006		3.0905	2.5118
H7	2.1711	1.1049	2.6367	2.0408	2.5118	3.0905		1.8006
H8	2.1711	1.1049	2.6367	2.0408	3.0905	2.5118	1.8006

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

using model chemistry: CCSD(T)=FULL/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	108.214	C1	C2	H7	110.450
C1	C2	H8	110.450	C2	C1	F3	108.214
C2	C1	H5	110.450	C2	C1	H6	110.450
F3	C1	H5	109.281	F3	C1	H6	109.281
F4	C2	H7	109.281	F4	C2	H8	109.281
H5	C1	H6	109.141	H7	C2	H8	109.141

	hartrees
Energy at 0K	-277.645733
Energy at 298.15K
HF Energy	-276.938732
Nuclear repulsion energy	127.295760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3119	3004
2	A	3067	2954
3	A	1492	1437
4	A	1456	1403
5	A	1304	1256
6	A	1147	1104
7	A	1136	1094
8	A	884	852
9	A	321	309
10	A	149	144
11	B	3131	3016
12	B	3054	2941
13	B	1489	1434
14	B	1407	1355
15	B	1264	1217
16	B	1106	1066
17	B	911	878
18	B	492	474

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.708	0.513
C2	-0.266	-0.708	0.513
F3	-0.266	1.422	-0.551
F4	0.266	-1.422	-0.551
H5	-0.021	1.209	1.458
H6	1.367	0.700	0.421
H7	0.021	-1.209	1.458
H8	-1.367	-0.700	0.421

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5126	1.3873	2.3812	1.1070	1.1055	2.1515	2.1579
C2	1.5126		2.3812	1.3873	2.1515	2.1579	1.1070	1.1055
F3	1.3873	2.3812		2.8932	2.0350	2.0329	3.3229	2.5806
F4	2.3812	1.3873	2.8932		3.3229	2.5806	2.0350	2.0329
H5	1.1070	2.1515	2.0350	3.3229		1.8059	2.4190	2.5560
H6	1.1055	2.1579	2.0329	2.5806	1.8059		2.5560	3.0717
H7	2.1515	1.1070	3.3229	2.0350	2.4190	2.5560		1.8059
H8	2.1579	1.1055	2.5806	2.0329	2.5560	3.0717	1.8059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.321	C1	C2	H7	109.456
C1	C2	H8	110.051	C2	C1	F3	110.321
C2	C1	H5	109.456	C2	C1	H6	110.051
F3	C1	H5	108.820	F3	C1	H6	108.752
F4	C2	H7	108.820	F4	C2	H8	108.752
H5	C1	H6	109.417	H7	C2	H8	109.417

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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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