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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	-277.928919
Energy at 298.15K
HF Energy	-277.034260
Nuclear repulsion energy	125.799134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3067	2909
2	A_g	1523	1445
3	A_g	1463	1388
4	A_g	1107	1050
5	A_g	1086	1030
6	A_g	462	439
7	A_u	3139	2977
8	A_u	1247	1183
9	A_u	813	771
10	A_u	120	114
11	B_g	3113	2953
12	B_g	1308	1241
13	B_g	1187	1126
14	B_u	3072	2914
15	B_u	1535	1456
16	B_u	1370	1300
17	B_u	1100	1043
18	B_u	278	264

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.628	0.000
C2	-0.425	-0.628	0.000
F3	-0.425	1.722	0.000
F4	0.425	-1.722	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		1.5160	1.3851	2.3498	1.0909	1.0909	2.1581	2.1581
C2	1.5160		2.3498	1.3851	2.1581	2.1581	1.0909	1.0909
F3	1.3851	2.3498		3.5471	2.0215	2.0215	2.6273	2.6273
F4	2.3498	1.3851	3.5471		2.6273	2.6273	2.0215	2.0215
H5	1.0909	2.1581	2.0215	2.6273		1.7821	2.4940	3.0653
H6	1.0909	2.1581	2.0215	2.6273	1.7821		3.0653	2.4940
H7	2.1581	1.0909	2.6273	2.0215	2.4940	3.0653		1.7821
H8	2.1581	1.0909	2.6273	2.0215	3.0653	2.4940	1.7821

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

using model chemistry: QCISD(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	108.102	C1	C2	H7	110.695
C1	C2	H8	110.695	C2	C1	F3	108.102
C2	C1	H5	110.695	C2	C1	H6	110.695
F3	C1	H5	108.882	F3	C1	H6	108.882
F4	C2	H7	108.882	F4	C2	H8	108.882
H5	C1	H6	109.535	H7	C2	H8	109.535

	hartrees
Energy at 0K	-277.929920
Energy at 298.15K
HF Energy	-277.034653
Nuclear repulsion energy	127.954707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3109	2949
2	A	3060	2903
3	A	1503	1425
4	A	1454	1380
5	A	1312	1245
6	A	1144	1085
7	A	1141	1083
8	A	884	838
9	A	322	306
10	A	150	143
11	B	3121	2961
12	B	3050	2894
13	B	1501	1423
14	B	1416	1344
15	B	1274	1209
16	B	1112	1055
17	B	918	871
18	B	498	473

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.704	0.511
C2	-0.265	-0.704	0.511
F3	-0.265	1.419	-0.547
F4	0.265	-1.419	-0.547
H5	-0.019	1.201	1.442
H6	1.352	0.700	0.414
H7	0.019	-1.201	1.442
H8	-1.352	-0.700	0.414

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5045	1.3828	2.3718	1.0930	1.0915	2.1343	2.1439
C2	1.5045		2.3718	1.3828	2.1343	2.1439	1.0930	1.0915
F3	1.3828	2.3718		2.8866	2.0165	2.0141	3.3014	2.5675
F4	2.3718	1.3828	2.8866		3.3014	2.5675	2.0165	2.0141
H5	1.0930	2.1343	2.0165	3.3014		1.7860	2.4014	2.5393
H6	1.0915	2.1439	2.0141	2.5675	1.7860		2.5393	3.0453
H7	2.1343	1.0930	3.3014	2.0165	2.4014	2.5393		1.7860
H8	2.1439	1.0915	2.5675	2.0141	2.5393	3.0453	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.391	C1	C2	H7	109.483
C1	C2	H8	110.336	C2	C1	F3	110.391
C2	C1	H5	109.483	C2	C1	H6	110.336
F3	C1	H5	108.510	F3	C1	H6	108.403
F4	C2	H7	108.510	F4	C2	H8	108.403
H5	C1	H6	109.685	H7	C2	H8	109.685

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

using model chemistry: QCISD(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)