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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	-277.902304
Energy at 298.15K
HF Energy	-277.034659
Nuclear repulsion energy	126.094435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3086	2949	0.00
2	A_g	1541	1472	0.00
3	A_g	1483	1417	0.00
4	A_g	1122	1072	0.00
5	A_g	1102	1053	0.00
6	A_g	469	448	0.00
7	A_u	3156	3016	49.46
8	A_u	1262	1206	4.74
9	A_u	822	786	0.11
10	A_u	125	120	13.03
11	B_g	3131	2992	0.00
12	B_g	1322	1264	0.00
13	B_g	1201	1148	0.00
14	B_u	3091	2953	54.98
15	B_u	1551	1482	2.63
16	B_u	1386	1324	10.50
17	B_u	1118	1069	198.32
18	B_u	283	270	19.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.628	0.000
C2	-0.423	-0.628	0.000
F3	-0.423	1.718	0.000
F4	0.423	-1.718	0.000
H5	1.051	0.669	0.889
H6	1.051	0.669	-0.889
H7	-1.051	-0.669	0.889
H8	-1.051	-0.669	-0.889

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5138	1.3804	2.3455	1.0893	1.0893	2.1550	2.1550
C2	1.5138		2.3455	1.3804	2.1550	2.1550	1.0893	1.0893
F3	1.3804	2.3455		3.5386	2.0163	2.0163	2.6230	2.6230
F4	2.3455	1.3804	3.5386		2.6230	2.6230	2.0163	2.0163
H5	1.0893	2.1550	2.0163	2.6230		1.7785	2.4913	3.0610
H6	1.0893	2.1550	2.0163	2.6230	1.7785		3.0610	2.4913
H7	2.1550	1.0893	2.6230	2.0163	2.4913	3.0610		1.7785
H8	2.1550	1.0893	2.6230	2.0163	3.0610	2.4913	1.7785

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

using model chemistry: QCISD/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	108.184	C1	C2	H7	110.698
C1	C2	H8	110.698	C2	C1	F3	108.184
C2	C1	H5	110.698	C2	C1	H6	110.698
F3	C1	H5	108.887	F3	C1	H6	108.887
F4	C2	H7	108.887	F4	C2	H8	108.887
H5	C1	H6	109.437	H7	C2	H8	109.437

	hartrees
Energy at 0K	-277.903243
Energy at 298.15K
HF Energy	-277.035027
Nuclear repulsion energy	128.222491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	2988	15.51
2	A	3080	2943	37.38
3	A	1518	1451	0.13
4	A	1474	1409	14.35
5	A	1328	1269	2.40
6	A	1161	1110	83.35
7	A	1155	1103	2.53
8	A	894	855	23.27
9	A	327	312	0.25
10	A	153	146	3.65
11	B	3140	3000	37.98
12	B	3069	2933	10.51
13	B	1516	1449	6.59
14	B	1434	1370	9.19
15	B	1290	1232	6.81
16	B	1129	1079	47.56
17	B	930	888	38.56
18	B	506	483	16.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.704	0.510
C2	-0.264	-0.704	0.510
F3	-0.264	1.416	-0.546
F4	0.264	-1.416	-0.546
H5	-0.022	1.200	1.439
H6	1.349	0.702	0.415
H7	0.022	-1.200	1.439
H8	-1.349	-0.702	0.415

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5030	1.3785	2.3679	1.0916	1.0898	2.1323	2.1420
C2	1.5030		2.3679	1.3785	2.1323	2.1420	1.0916	1.0898
F3	1.3785	2.3679		2.8800	2.0112	2.0088	3.2963	2.5669
F4	2.3679	1.3785	2.8800		3.2963	2.5669	2.0112	2.0088
H5	1.0916	2.1323	2.0112	3.2963		1.7826	2.4012	2.5356
H6	1.0898	2.1420	2.0088	2.5669	1.7826		2.5356	3.0425
H7	2.1323	1.0916	3.2963	2.0112	2.4012	2.5356		1.7826
H8	2.1420	1.0898	2.5669	2.0088	2.5356	3.0425	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.448	C1	C2	H7	109.518
C1	C2	H8	110.391	C2	C1	F3	110.448
C2	C1	H5	109.518	C2	C1	H6	110.391
F3	C1	H5	108.464	F3	C1	H6	108.378
F4	C2	H7	108.464	F4	C2	H8	108.378
H5	C1	H6	109.606	H7	C2	H8	109.606

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

using model chemistry: QCISD/cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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