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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	-277.729063
Energy at 298.15K
HF Energy	-276.963823
Nuclear repulsion energy	124.295482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3068	3068
2	A_g	1498	1498
3	A_g	1428	1428
4	A_g	1102	1102
5	A_g	1032	1032
6	A_g	449	449
7	A_u	3146	3146
8	A_u	1215	1215
9	A_u	801	801
10	A_u	116	116
11	B_g	3123	3123
12	B_g	1279	1279
13	B_g	1159	1159
14	B_u	3071	3071
15	B_u	1503	1503
16	B_u	1335	1335
17	B_u	1043	1043
18	B_u	274	274

Atom	x (Å)	y (Å)	z (Å)
C1	0.432	0.628	0.000
C2	-0.432	-0.628	0.000
F3	-0.432	1.741	0.000
F4	0.432	-1.741	0.000
H5	1.061	0.680	0.904
H6	1.061	0.680	-0.904
H7	-1.061	-0.680	0.904
H8	-1.061	-0.680	-0.904

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5245	1.4098	2.3686	1.1019	1.1019	2.1809	2.1809
C2	1.5245		2.3686	1.4098	2.1809	2.1809	1.1019	1.1019
F3	1.4098	2.3686		3.5878	2.0427	2.0427	2.6593	2.6593
F4	2.3686	1.4098	3.5878		2.6593	2.6593	2.0427	2.0427
H5	1.1019	2.1809	2.0427	2.6593		1.8071	2.5202	3.1011
H6	1.1019	2.1809	2.0427	2.6593	1.8071		3.1011	2.5202
H7	2.1809	1.1019	2.6593	2.0427	2.5202	3.1011		1.8071
H8	2.1809	1.1019	2.6593	2.0427	3.1011	2.5202	1.8071

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

using model chemistry: QCISD(T)=FULL/daug-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	107.589	C1	C2	H7	111.261
C1	C2	H8	111.261	C2	C1	F3	107.589
C2	C1	H5	111.261	C2	C1	H6	111.261
F3	C1	H5	108.214	F3	C1	H6	108.214
F4	C2	H7	108.214	F4	C2	H8	108.214
H5	C1	H6	110.170	H7	C2	H8	110.170

	hartrees
Energy at 0K	-277.730082
Energy at 298.15K
HF Energy	-276.964338
Nuclear repulsion energy	126.449795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3113	3113
2	A	3056	3056
3	A	1472	1472
4	A	1425	1425
5	A	1284	1284
6	A	1128	1128
7	A	1104	1104
8	A	864	864
9	A	315	315
10	A	146	146
11	B	3124	3124
12	B	3046	3046
13	B	1469	1469
14	B	1379	1379
15	B	1241	1241
16	B	1065	1065
17	B	888	888
18	B	487	487

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.707	0.522
C2	-0.269	-0.707	0.522
F3	-0.269	1.433	-0.556
F4	0.269	-1.433	-0.556
H5	-0.026	1.217	1.456
H6	1.367	0.712	0.417
H7	0.026	-1.217	1.456
H8	-1.367	-0.712	0.417

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5124	1.4062	2.3952	1.1047	1.1027	2.1522	2.1682
C2	1.5124		2.3952	1.4062	2.1522	2.1682	1.1047	1.1027
F3	1.4062	2.3952		2.9152	2.0376	2.0348	3.3397	2.5984
F4	2.3952	1.4062	2.9152		3.3397	2.5984	2.0376	2.0348
H5	1.1047	2.1522	2.0376	3.3397		1.8096	2.4345	2.5690
H6	1.1027	2.1682	2.0348	2.5984	1.8096		2.5690	3.0826
H7	2.1522	1.1047	3.3397	2.0376	2.4345	2.5690		1.8096
H8	2.1682	1.1027	2.5984	2.0348	2.5690	3.0826	1.8096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.253	C1	C2	H7	109.666
C1	C2	H8	111.049	C2	C1	F3	110.253
C2	C1	H5	109.666	C2	C1	H6	111.049
F3	C1	H5	107.888	F3	C1	H6	107.786
F4	C2	H7	107.888	F4	C2	H8	107.786
H5	C1	H6	110.128	H7	C2	H8	110.128

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

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

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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