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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	-274.070594
Energy at 298.15K
HF Energy	-274.021953
Nuclear repulsion energy	122.142463

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	3289	3289	0.00	74.53	0.14	0.25
2	A_g	1683	1683	0.00	25.25	0.75	0.86
3	A_g	1568	1568	0.00	4.16	0.62	0.77
4	A_g	1224	1224	0.00	7.21	0.61	0.76
5	A_g	1070	1070	0.00	9.14	0.34	0.51
6	A_g	451	451	0.00	2.78	0.53	0.70
7	A_u	3403	3403	20.53	0.00	0.00	0.00
8	A_u	1311	1311	7.26	0.00	0.00	0.00
9	A_u	843	843	0.01	0.00	0.00	0.00
10	A_u	76	76	3.44	0.00	0.00	0.00
11	B_g	3388	3388	0.00	59.82	0.75	0.86
12	B_g	1399	1399	0.00	21.78	0.75	0.86
13	B_g	1203	1203	0.00	4.46	0.75	0.86
14	B_u	3295	3295	20.30	0.00	0.00	0.00
15	B_u	1696	1696	0.25	0.00	0.00	0.00
16	B_u	1455	1455	25.15	0.00	0.00	0.00
17	B_u	1235	1235	19.55	0.00	0.00	0.00
18	B_u	282	282	4.92	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.672	0.000
C2	-0.423	-0.672	0.000
F3	-0.423	1.793	0.000
F4	0.423	-1.793	0.000
H5	1.082	0.681	0.900
H6	1.082	0.681	-0.900
H7	-1.082	-0.681	0.900
H8	-1.082	-0.681	-0.900

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5880	1.4051	2.4648	1.1153	1.1153	2.2148	2.2148
C2	1.5880		2.4648	1.4051	2.2148	2.2148	1.1153	1.1153
F3	1.4051	2.4648		3.6848	2.0771	2.0771	2.7135	2.7135
F4	2.4648	1.4051	3.6848		2.7135	2.7135	2.0771	2.0771
H5	1.1153	2.2148	2.0771	2.7135		1.7998	2.5569	3.1269
H6	1.1153	2.2148	2.0771	2.7135	1.7998		3.1269	2.5569
H7	2.2148	1.1153	2.7135	2.0771	2.5569	3.1269		1.7998
H8	2.2148	1.1153	2.7135	2.0771	3.1269	2.5569	1.7998

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	110.721	C1	C2	H7	108.767
C1	C2	H8	108.767	C2	C1	F3	110.721
C2	C1	H5	108.767	C2	C1	H6	108.767
F3	C1	H5	110.462	F3	C1	H6	110.462
F4	C2	H7	110.462	F4	C2	H8	110.462
H5	C1	H6	107.578	H7	C2	H8	107.578

	hartrees
Energy at 0K	-274.071181
Energy at 298.15K
HF Energy	-274.022531
Nuclear repulsion energy	123.964324

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	3388	3388	6.95	49.75	0.75	0.86
2	A	3287	3287	12.37	65.28	0.07	0.14
3	A	1677	1677	0.34	3.60	0.74	0.85
4	A	1539	1539	4.47	5.67	0.71	0.83
5	A	1371	1371	2.79	15.67	0.74	0.85
6	A	1240	1240	8.12	4.29	0.67	0.80
7	A	1154	1154	2.07	4.06	0.53	0.70
8	A	924	924	0.51	7.32	0.25	0.40
9	A	298	298	0.04	0.43	0.53	0.69
10	A	104	104	1.27	0.16	0.75	0.86
11	B	3394	3394	13.37	10.81	0.75	0.86
12	B	3285	3285	6.84	12.86	0.75	0.86
13	B	1671	1671	1.34	19.23	0.75	0.86
14	B	1530	1530	23.43	3.11	0.75	0.86
15	B	1331	1331	7.08	5.88	0.75	0.86
16	B	1229	1229	2.98	2.75	0.75	0.86
17	B	973	973	4.64	3.08	0.75	0.86
18	B	484	484	4.57	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.745	0.507
C2	-0.269	-0.745	0.507
F3	-0.269	1.495	-0.551
F4	0.269	-1.495	-0.551
H5	0.000	1.208	1.486
H6	1.383	0.721	0.437
H7	-0.000	-1.208	1.486
H8	-1.383	-0.721	0.437

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5849	1.4045	2.4777	1.1158	1.1156	2.2011	2.2103
C2	1.5849		2.4777	1.4045	2.2011	2.2103	1.1158	1.1156
F3	1.4045	2.4777		3.0386	2.0750	2.0748	3.3953	2.6699
F4	2.4777	1.4045	3.0386		3.3953	2.6699	2.0750	2.0748
H5	1.1158	2.2011	2.0750	3.3953		1.8025	2.4152	2.5949
H6	1.1156	2.2103	2.0748	2.6699	1.8025		2.5949	3.1190
H7	2.2011	1.1158	3.3953	2.0750	2.4152	2.5949		1.8025
H8	2.2103	1.1156	2.6699	2.0748	2.5949	3.1190	1.8025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.818	C1	C2	H7	107.912
C1	C2	H8	108.614	C2	C1	F3	111.818
C2	C1	H5	107.912	C2	C1	H6	108.614
F3	C1	H5	110.313	F3	C1	H6	110.306
F4	C2	H7	110.313	F4	C2	H8	110.306
H5	C1	H6	107.753	H7	C2	H8	107.753

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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