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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	-278.248092
Energy at 298.15K
HF Energy	-277.952264
Nuclear repulsion energy	125.646200

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	3084	2959	0.00	244.77	0.05	0.10
2	A_g	1533	1471	0.00	6.99	0.74	0.85
3	A_g	1456	1396	0.00	2.09	0.46	0.63
4	A_g	1099	1055	0.00	6.51	0.35	0.52
5	A_g	1056	1013	0.00	10.66	0.39	0.56
6	A_g	459	441	0.00	2.63	0.33	0.50
7	A_u	3153	3025	36.70	0.00	0.00	0.00
8	A_u	1240	1190	4.46	0.00	0.00	0.00
9	A_u	822	788	0.01	0.00	0.00	0.00
10	A_u	116	111	13.51	0.00	0.00	0.00
11	B_g	3128	3001	0.00	102.58	0.75	0.86
12	B_g	1314	1260	0.00	6.25	0.75	0.86
13	B_g	1184	1136	0.00	1.34	0.75	0.86
14	B_u	3090	2965	51.76	0.00	0.00	0.00
15	B_u	1542	1479	4.11	0.00	0.00	0.00
16	B_u	1370	1314	6.75	0.00	0.00	0.00
17	B_u	1063	1020	217.11	0.00	0.00	0.00
18	B_u	282	271	19.92	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.624	0.000
C2	-0.426	-0.624	0.000
F3	-0.426	1.726	0.000
F4	0.426	-1.726	0.000
H5	1.049	0.673	0.890
H6	1.049	0.673	-0.890
H7	-1.049	-0.673	0.890
H8	-1.049	-0.673	-0.890

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5113	1.3920	2.3499	1.0876	1.0876	2.1562	2.1562
C2	1.5113		2.3499	1.3920	2.1562	2.1562	1.0876	1.0876
F3	1.3920	2.3499		3.5546	2.0188	2.0188	2.6329	2.6329
F4	2.3499	1.3920	3.5546		2.6329	2.6329	2.0188	2.0188
H5	1.0876	2.1562	2.0188	2.6329		1.7796	2.4926	3.0627
H6	1.0876	2.1562	2.0188	2.6329	1.7796		3.0627	2.4926
H7	2.1562	1.0876	2.6329	2.0188	2.4926	3.0627		1.7796
H8	2.1562	1.0876	2.6329	2.0188	3.0627	2.4926	1.7796

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

using model chemistry: B2PLYP=FULL/aug-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	108.005	C1	C2	H7	111.079
C1	C2	H8	111.079	C2	C1	F3	108.005
C2	C1	H5	111.079	C2	C1	H6	111.079
F3	C1	H5	108.389	F3	C1	H6	108.389
F4	C2	H7	108.389	F4	C2	H8	108.389
H5	C1	H6	109.804	H7	C2	H8	109.804

	hartrees
Energy at 0K	-278.249598
Energy at 298.15K
HF Energy	-277.953440
Nuclear repulsion energy	127.706591

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	3121	2994	10.69	83.60	0.73	0.84
2	A	3076	2951	37.73	230.41	0.01	0.03
3	A	1506	1445	1.04	1.35	0.72	0.84
4	A	1447	1388	9.59	1.20	0.21	0.35
5	A	1314	1260	2.79	7.97	0.65	0.78
6	A	1139	1092	0.00	1.36	0.06	0.10
7	A	1114	1069	90.60	3.71	0.53	0.69
8	A	877	841	26.69	6.59	0.13	0.23
9	A	327	314	0.45	0.42	0.28	0.44
10	A	150	144	3.83	0.14	0.75	0.86
11	B	3134	3006	28.82	10.59	0.75	0.86
12	B	3066	2942	7.29	32.28	0.75	0.86
13	B	1507	1446	9.12	6.37	0.75	0.86
14	B	1413	1355	7.20	0.01	0.75	0.86
15	B	1270	1218	6.43	1.99	0.75	0.86
16	B	1086	1042	52.01	3.65	0.75	0.86
17	B	908	872	49.09	2.72	0.75	0.86
18	B	501	480	16.73	0.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.700	0.510
C2	-0.268	-0.700	0.510
F3	-0.268	1.429	-0.545
F4	0.268	-1.429	-0.545
H5	-0.009	1.199	1.439
H6	1.351	0.699	0.399
H7	0.009	-1.199	1.439
H8	-1.351	-0.699	0.399

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4988	1.3898	2.3755	1.0901	1.0883	2.1299	2.1424
C2	1.4988		2.3755	1.3898	2.1299	2.1424	1.0901	1.0883
F3	1.3898	2.3755		2.9070	2.0135	2.0109	3.3040	2.5670
F4	2.3755	1.3898	2.9070		3.3040	2.5670	2.0135	2.0109
H5	1.0901	2.1299	2.0135	3.3040		1.7831	2.3987	2.5467
H6	1.0883	2.1424	2.0109	2.5670	1.7831		2.5467	3.0418
H7	2.1299	1.0901	3.3040	2.0135	2.3987	2.5467		1.7831
H8	2.1424	1.0883	2.5670	2.0109	2.5467	3.0418	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.587	C1	C2	H7	109.696
C1	C2	H8	110.806	C2	C1	F3	110.587
C2	C1	H5	109.696	C2	C1	H6	110.806
F3	C1	H5	107.961	F3	C1	H6	107.858
F4	C2	H7	107.961	F4	C2	H8	107.858
H5	C1	H6	109.871	H7	C2	H8	109.871

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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