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

	hartrees
Energy at 0K	-5226.223801
Energy at 298.15K
HF Energy	-5225.926392
Nuclear repulsion energy	417.443213

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	3132	2994	0.00	156.93	0.04	0.08
2	A_g	1501	1435	0.00	9.51	0.74	0.85
3	A_g	1296	1239	0.00	35.06	0.44	0.61
4	A_g	1077	1029	0.00	11.57	0.71	0.83
5	A_g	677	647	0.00	90.27	0.27	0.42
6	A_g	191	182	0.00	4.39	0.28	0.44
7	A_u	3210	3068	0.20	0.00	0.00	0.00
8	A_u	1115	1066	3.19	0.00	0.00	0.00
9	A_u	765	731	3.82	0.00	0.00	0.00
10	A_u	105	100	4.39	0.00	0.00	0.00
11	B_g	3187	3046	0.00	78.30	0.75	0.86
12	B_g	1301	1243	0.00	2.12	0.75	0.86
13	B_g	955	913	0.00	3.29	0.75	0.86
14	B_u	3141	3002	6.16	0.00	0.00	0.00
15	B_u	1499	1433	7.26	0.00	0.00	0.00
16	B_u	1222	1168	55.08	0.00	0.00	0.00
17	B_u	605	578	66.79	0.00	0.00	0.00
18	B_u	180	172	6.34	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.568	0.000
C2	-0.492	-0.568	0.000
Br3	-0.492	2.264	0.000
Br4	0.492	-2.264	0.000
H5	1.111	0.574	0.888
H6	1.111	0.574	-0.888
H7	-1.111	-0.574	0.888
H8	-1.111	-0.574	-0.888

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5035	1.9609	2.8326	1.0820	1.0820	2.1591	2.1591
C2	1.5035		2.8326	1.9609	2.1591	2.1591	1.0820	1.0820
Br3	1.9609	2.8326		4.6344	2.4931	2.4931	3.0373	3.0373
Br4	2.8326	1.9609	4.6344		3.0373	3.0373	2.4931	2.4931
H5	1.0820	2.1591	2.4931	3.0373		1.7752	2.5006	3.0666
H6	1.0820	2.1591	2.4931	3.0373	1.7752		3.0666	2.5006
H7	2.1591	1.0820	3.0373	2.4931	2.5006	3.0666		1.7752
H8	2.1591	1.0820	3.0373	2.4931	3.0666	2.5006	1.7752

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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	Br4	108.981	C1	C2	H7	112.221
C1	C2	H8	112.221	C2	C1	Br3	108.981
C2	C1	H5	112.221	C2	C1	H6	112.221
Br3	C1	H5	106.421	Br3	C1	H6	106.421
Br4	C2	H7	106.421	Br4	C2	H8	106.421
H5	C1	H6	110.233	H7	C2	H8	110.233

	hartrees
Energy at 0K	-5226.220251
Energy at 298.15K
HF Energy	-5225.922436
Nuclear repulsion energy	451.570079

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	3167	3027	0.00	88.71	0.75	0.86
2	A	3113	2976	15.26	237.44	0.02	0.03
3	A	1482	1416	0.44	3.46	0.71	0.83
4	A	1321	1262	19.85	2.60	0.36	0.53
5	A	1203	1149	1.81	8.15	0.74	0.85
6	A	1046	1000	0.93	1.68	0.67	0.80
7	A	918	878	7.34	5.62	0.38	0.55
8	A	566	541	7.41	19.17	0.06	0.11
9	A	230	220	1.13	1.53	0.43	0.60
10	A	80	76	0.22	1.15	0.70	0.82
11	B	3181	3040	1.04	25.29	0.75	0.86
12	B	3105	2968	2.14	46.34	0.75	0.86
13	B	1479	1413	11.29	10.44	0.75	0.86
14	B	1292	1234	64.79	3.37	0.75	0.86
15	B	1135	1085	1.99	3.20	0.75	0.86
16	B	857	819	17.38	1.22	0.75	0.86
17	B	600	573	14.49	9.27	0.75	0.86
18	B	358	342	5.80	2.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.685	1.180
C2	-0.311	-0.685	1.180
Br3	-0.311	1.802	-0.293
Br4	0.311	-1.802	-0.293
H5	0.031	1.213	2.086
H6	1.390	0.642	1.100
H7	-0.031	-1.213	2.086
H8	-1.390	-0.642	1.100

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5050	1.9503	2.8909	1.0855	1.0828	2.1310	2.1587
C2	1.5050		2.8909	1.9503	2.1310	2.1587	1.0855	1.0828
Br3	1.9503	2.8909		3.6572	2.4752	2.4854	3.8510	3.0130
Br4	2.8909	1.9503	3.6572		3.8510	3.0130	2.4752	2.4854
H5	1.0855	2.1310	2.4752	3.8510		1.7739	2.4264	2.5360
H6	1.0828	2.1587	2.4854	3.0130	1.7739		2.5360	3.0617
H7	2.1310	1.0855	3.8510	2.4752	2.4264	2.5360		1.7739
H8	2.1587	1.0828	3.0130	2.4854	2.5360	3.0617	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.948	C1	C2	H7	109.633
C1	C2	H8	112.027	C2	C1	Br3	112.948
C2	C1	H5	109.633	C2	C1	H6	112.027
Br3	C1	H5	105.685	Br3	C1	H6	106.521
Br4	C2	H7	105.685	Br4	C2	H8	106.521
H5	C1	H6	109.787	H7	C2	H8	109.787

All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)