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	hartrees
Energy at 0K
Energy at 298.15K	-0.160188
HF Energy	-0.160188
Nuclear repulsion energy	103.476779

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	3025	2946	0.00	194.86	0.15	0.26
2	A_g	1556	1515	0.00	1.89	0.75	0.86
3	A_g	1364	1329	0.00	65.82	0.73	0.85
4	A_g	1150	1120	0.00	25.66	0.68	0.81
5	A_g	1058	1031	0.00	16.65	0.49	0.66
6	A_g	498	485	0.00	2.91	0.62	0.77
7	A_u	2985	2908	2.22	0.00	0.00	0.00
8	A_u	1054	1027	7.41	0.00	0.00	0.00
9	A_u	798	777	1.63	0.00	0.00	0.00
10	A_u	84	82	8.71	0.00	0.00	0.00
11	B_g	2973	2895	0.00	158.55	0.75	0.86
12	B_g	1114	1085	0.00	41.53	0.75	0.86
13	B_g	1003	977	0.00	8.03	0.75	0.86
14	B_u	3029	2950	3.04	0.00	0.00	0.00
15	B_u	1502	1463	84.99	0.00	0.00	0.00
16	B_u	1338	1303	9.50	0.00	0.00	0.00
17	B_u	1162	1132	10.56	0.00	0.00	0.00
18	B_u	365	355	12.99	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.411	0.655	0.000
C2	-0.411	-0.655	0.000
F3	-0.411	1.735	0.000
F4	0.411	-1.735	0.000
H5	1.051	0.730	0.894
H6	1.051	0.730	-0.894
H7	-1.051	-0.730	0.894
H8	-1.051	-0.730	-0.894

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5456	1.3567	2.3894	1.1021	1.1021	2.2029	2.2029
C2	1.5456		2.3894	1.3567	2.2029	2.2029	1.1021	1.1021
F3	1.3567	2.3894		3.5652	1.9857	1.9857	2.6991	2.6991
F4	2.3894	1.3567	3.5652		2.6991	2.6991	1.9857	1.9857
H5	1.1021	2.2029	1.9857	2.6991		1.7879	2.5591	3.1218
H6	1.1021	2.2029	1.9857	2.6991	1.7879		3.1218	2.5591
H7	2.2029	1.1021	2.6991	1.9857	2.5591	3.1218		1.7879
H8	2.2029	1.1021	2.6991	1.9857	3.1218	2.5591	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.657	C1	C2	H7	111.510
C1	C2	H8	111.510	C2	C1	F3	110.657
C2	C1	H5	111.510	C2	C1	H6	111.510
F3	C1	H5	107.274	F3	C1	H6	107.274
F4	C2	H7	107.274	F4	C2	H8	107.274
H5	C1	H6	108.421	H7	C2	H8	108.421

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

using model chemistry: PM3

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K
Energy at 298.15K	-0.162386
HF Energy	-0.162386
Nuclear repulsion energy	104.658902

Atom	x (Å)	y (Å)	z (Å)
C1	0.221	0.738	0.536
C2	-0.221	-0.738	0.536
F3	-0.221	1.378	-0.575
F4	0.221	-1.378	-0.575
H5	-0.193	1.265	1.410
H6	1.319	0.836	0.547
H7	0.193	-1.265	1.410
H8	-1.319	-0.836	0.547

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5401	1.3562	2.3895	1.1014	1.1021	2.1854	2.2014
C2	1.5401		2.3895	1.3562	2.1854	2.2014	1.1014	1.1021
F3	1.3562	2.3895		2.7911	1.9881	1.9802	3.3312	2.7136
F4	2.3895	1.3562	2.7911		3.3312	2.7136	1.9881	1.9802
H5	1.1014	2.1854	1.9881	3.3312		1.7928	2.5597	2.5353
H6	1.1021	2.2014	1.9802	2.7136	1.7928		2.5353	3.1224
H7	2.1854	1.1014	3.3312	1.9881	2.5597	2.5353		1.7928
H8	2.2014	1.1021	2.7136	1.9802	2.5353	3.1224	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.024	C1	C2	H7	110.556
C1	C2	H8	111.790	C2	C1	F3	111.024
C2	C1	H5	110.556	C2	C1	H6	111.790
F3	C1	H5	107.537	F3	C1	H6	106.865
F4	C2	H7	107.537	F4	C2	H8	106.865
H5	C1	H6	108.900	H7	C2	H8	108.900

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	3025	2946	0.85	153.73	0.06	0.12
2	A	2978	2901	0.21	118.58	0.74	0.85
3	A	1514	1474	52.62	0.68	0.47	0.64
4	A	1362	1326	0.40	17.31	0.72	0.84
5	A	1167	1136	8.61	13.52	0.56	0.72
6	A	1095	1067	0.01	31.15	0.70	0.82
7	A	1025	998	0.62	14.11	0.67	0.80
8	A	960	935	2.30	6.52	0.46	0.63
9	A	340	331	0.08	0.31	0.50	0.67
10	A	126	122	2.01	0.02	0.74	0.85
11	B	3023	2944	2.36	24.95	0.75	0.86
12	B	2985	2908	1.53	45.35	0.75	0.86
13	B	1528	1488	34.50	2.82	0.75	0.86
14	B	1339	1304	4.93	43.34	0.75	0.86
15	B	1142	1112	4.32	12.54	0.75	0.86
16	B	1049	1021	2.50	9.35	0.75	0.86
17	B	883	860	5.83	2.78	0.75	0.86
18	B	568	553	11.02	1.85	0.75	0.86

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

using model chemistry: PM3

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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