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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	-278.100865
Energy at 298.15K
HF Energy	-277.847306
Nuclear repulsion energy	126.196755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3076	3076	0.00	181.72	0.09	0.16
2	A_g	1540	1540	0.00	17.25	0.72	0.84
3	A_g	1477	1477	0.00	2.39	0.65	0.79
4	A_g	1110	1110	0.00	8.64	0.71	0.83
5	A_g	1097	1097	0.00	6.45	0.17	0.28
6	A_g	466	466	0.00	2.49	0.46	0.63
7	A_u	3147	3147	61.06	0.00	0.00	0.00
8	A_u	1255	1255	3.80	0.00	0.00	0.00
9	A_u	821	821	0.06	0.00	0.00	0.00
10	A_u	130	130	10.38	0.00	0.00	0.00
11	B_g	3121	3121	0.00	110.99	0.75	0.86
12	B_g	1317	1317	0.00	14.92	0.75	0.86
13	B_g	1204	1204	0.00	3.71	0.75	0.86
14	B_u	3082	3082	60.11	0.00	0.08	0.16
15	B_u	1552	1552	2.13	0.00	0.00	0.00
16	B_u	1386	1386	14.37	0.00	0.00	0.00
17	B_u	1119	1119	175.75	0.00	0.00	0.00
18	B_u	273	273	15.37	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.630	0.000
C2	-0.422	-0.630	0.000
F3	-0.422	1.716	0.000
F4	0.422	-1.716	0.000
H5	1.056	0.663	0.889
H6	1.056	0.663	-0.889
H7	-1.056	-0.663	0.889
H8	-1.056	-0.663	-0.889

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5164	1.3751	2.3458	1.0928	1.0928	2.1560	2.1560
C2	1.5164		2.3458	1.3751	2.1560	2.1560	1.0928	1.0928
F3	1.3751	2.3458		3.5339	2.0208	2.0208	2.6180	2.6180
F4	2.3458	1.3751	3.5339		2.6180	2.6180	2.0208	2.0208
H5	1.0928	2.1560	2.0208	2.6180		1.7782	2.4948	3.0637
H6	1.0928	2.1560	2.0208	2.6180	1.7782		3.0637	2.4948
H7	2.1560	1.0928	2.6180	2.0208	2.4948	3.0637		1.7782
H8	2.1560	1.0928	2.6180	2.0208	3.0637	2.4948	1.7782

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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	108.345	C1	C2	H7	110.392
C1	C2	H8	110.392	C2	C1	F3	108.345
C2	C1	H5	110.392	C2	C1	H6	110.392
F3	C1	H5	109.399	F3	C1	H6	109.399
F4	C2	H7	109.399	F4	C2	H8	109.399
H5	C1	H6	108.896	H7	C2	H8	108.896

	hartrees
Energy at 0K	-278.101841
Energy at 298.15K
HF Energy	-277.847946
Nuclear repulsion energy	128.536946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3116	3116	20.66	85.96	0.75	0.86
2	A	3070	3070	34.90	160.60	0.03	0.06
3	A	1521	1521	0.33	2.16	0.63	0.77
4	A	1465	1465	14.81	3.50	0.62	0.77
5	A	1323	1323	1.59	16.34	0.71	0.83
6	A	1160	1160	27.93	1.71	0.14	0.25
7	A	1143	1143	53.56	3.53	0.74	0.85
8	A	894	894	18.56	6.33	0.23	0.37
9	A	322	322	0.32	0.20	0.32	0.48
10	A	146	146	2.75	0.04	0.75	0.86
11	B	3129	3129	46.55	13.34	0.75	0.86
12	B	3060	3060	14.50	34.11	0.75	0.86
13	B	1517	1517	6.59	12.25	0.75	0.86
14	B	1434	1434	10.43	1.05	0.75	0.86
15	B	1285	1285	5.57	4.57	0.75	0.86
16	B	1122	1122	38.34	2.77	0.75	0.86
17	B	924	924	33.04	3.16	0.75	0.86
18	B	500	500	13.37	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.259	0.707	0.516
C2	-0.259	-0.707	0.516
F3	-0.259	1.398	-0.553
F4	0.259	-1.398	-0.553
H5	-0.032	1.209	1.444
H6	1.350	0.704	0.437
H7	0.032	-1.209	1.444
H8	-1.350	-0.704	0.437

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5059	1.3739	2.3602	1.0948	1.0935	2.1406	2.1417
C2	1.5059		2.3602	1.3739	2.1406	2.1417	1.0948	1.0935
F3	1.3739	2.3602		2.8429	2.0184	2.0123	3.2962	2.5664
F4	2.3602	1.3739	2.8429		3.2962	2.5664	2.0184	2.0123
H5	1.0948	2.1406	2.0184	3.2962		1.7832	2.4182	2.5316
H6	1.0935	2.1417	2.0123	2.5664	1.7832		2.5316	3.0451
H7	2.1406	1.0948	3.2962	2.0184	2.4182	2.5316		1.7832
H8	2.1417	1.0935	2.5664	2.0123	2.5316	3.0451	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.002	C1	C2	H7	109.788
C1	C2	H8	109.950	C2	C1	F3	110.002
C2	C1	H5	109.788	C2	C1	H6	109.950
F3	C1	H5	109.173	F3	C1	H6	108.753
F4	C2	H7	109.173	F4	C2	H8	108.753
H5	C1	H6	109.152	H7	C2	H8	109.152

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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