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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H anti	¹A_g
1	2	no	C2 gauche	¹A

	hartrees
Energy at 0K	-277.906185
Energy at 298.15K
HF Energy	-277.763468
Nuclear repulsion energy	123.127905

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	3124	3124	0.00	194.17	0.09	0.17
2	A_g	1581	1581	0.00	24.64	0.73	0.85
3	A_g	1476	1476	0.00	5.24	0.75	0.85
4	A_g	1115	1115	0.00	8.52	0.47	0.64
5	A_g	1004	1004	0.00	13.69	0.46	0.63
6	A_g	442	442	0.00	3.93	0.51	0.68
7	A_u	3206	3206	50.70	0.00	0.00	0.00
8	A_u	1218	1218	2.62	0.00	0.00	0.00
9	A_u	853	853	0.02	0.00	0.00	0.00
10	A_u	129	129	18.98	0.00	0.00	0.00
11	B_g	3181	3181	0.00	116.91	0.75	0.86
12	B_g	1335	1335	0.00	16.03	0.75	0.86
13	B_g	1173	1173	0.00	14.02	0.75	0.86
14	B_u	3130	3130	41.14	0.00	0.09	0.17
15	B_u	1591	1591	2.16	0.00	0.00	0.00
16	B_u	1388	1388	8.63	0.00	0.00	0.00
17	B_u	1019	1019	122.64	0.00	0.00	0.00
18	B_u	264	264	27.47	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.441	0.617	0.000
C2	-0.441	-0.617	0.000
F3	-0.441	1.764	0.000
F4	0.441	-1.764	0.000
H5	1.063	0.664	0.894
H6	1.063	0.664	-0.894
H7	-1.063	-0.664	0.894
H8	-1.063	-0.664	-0.894

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5162	1.4460	2.3805	1.0905	1.0905	2.1684	2.1684
C2	1.5162		2.3805	1.4460	2.1684	2.1684	1.0905	1.0905
F3	1.4460	2.3805		3.6355	2.0661	2.0661	2.6610	2.6610
F4	2.3805	1.4460	3.6355		2.6610	2.6610	2.0661	2.0661
H5	1.0905	2.1684	2.0661	2.6610		1.7879	2.5073	3.0795
H6	1.0905	2.1684	2.0661	2.6610	1.7879		3.0795	2.5073
H7	2.1684	1.0905	2.6610	2.0661	2.5073	3.0795		1.7879
H8	2.1684	1.0905	2.6610	2.0661	3.0795	2.5073	1.7879

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

using model chemistry: B2PLYP=FULL/6-31G

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	106.932	C1	C2	H7	111.539
C1	C2	H8	111.539	C2	C1	F3	106.932
C2	C1	H5	111.539	C2	C1	H6	111.539
F3	C1	H5	108.271	F3	C1	H6	108.271
F4	C2	H7	108.271	F4	C2	H8	108.271
H5	C1	H6	110.129	H7	C2	H8	110.129

	hartrees
Energy at 0K	-277.905665
Energy at 298.15K
HF Energy	-277.762740
Nuclear repulsion energy	125.176502

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	3168	3168	13.99	98.59	0.72	0.83
2	A	3110	3110	28.50	164.60	0.02	0.04
3	A	1558	1558	0.50	4.02	0.69	0.82
4	A	1457	1457	11.15	5.53	0.71	0.83
5	A	1304	1304	0.39	25.49	0.73	0.84
6	A	1149	1149	1.53	3.89	0.50	0.67
7	A	1096	1096	36.42	5.53	0.67	0.80
8	A	873	873	31.56	7.34	0.17	0.28
9	A	321	321	0.76	0.47	0.40	0.57
10	A	144	144	5.56	0.19	0.72	0.84
11	B	3181	3181	32.54	12.57	0.75	0.86
12	B	3099	3099	11.23	43.10	0.75	0.86
13	B	1559	1559	5.88	18.68	0.75	0.86
14	B	1452	1452	8.85	1.28	0.75	0.86
15	B	1247	1247	2.60	7.51	0.75	0.86
16	B	1064	1064	15.94	3.53	0.75	0.86
17	B	903	903	39.99	6.38	0.75	0.86
18	B	480	480	21.11	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.697	0.529
C2	-0.285	-0.697	0.529
F3	-0.285	1.454	-0.558
F4	0.285	-1.454	-0.558
H5	0.033	1.216	1.458
H6	1.368	0.677	0.391
H7	-0.033	-1.216	1.458
H8	-1.368	-0.677	0.391

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5056	1.4428	2.4097	1.0934	1.0913	2.1496	2.1533
C2	1.5056		2.4097	1.4428	2.1496	2.1533	1.0934	1.0913
F3	1.4428	2.4097		2.9626	2.0554	2.0584	3.3548	2.5710
F4	2.4097	1.4428	2.9626		3.3548	2.5710	2.0554	2.0584
H5	1.0934	2.1496	2.0554	3.3548		1.7916	2.4322	2.5849
H6	1.0913	2.1533	2.0584	2.5710	1.7916		2.5849	3.0516
H7	2.1496	1.0934	3.3548	2.0554	2.4322	2.5849		1.7916
H8	2.1533	1.0913	2.5710	2.0584	2.5849	3.0516	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.609	C1	C2	H7	110.606
C1	C2	H8	111.032	C2	C1	F3	109.609
C2	C1	H5	110.606	C2	C1	H6	111.032
F3	C1	H5	107.470	F3	C1	H6	107.830
F4	C2	H7	107.470	F4	C2	H8	107.830
H5	C1	H6	110.185	H7	C2	H8	110.185

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

using model chemistry: B2PLYP=FULL/6-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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