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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	-5226.153762
Energy at 298.15K
HF Energy	-5225.736679
Nuclear repulsion energy	415.649655

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	3140	3140	0.00	148.07	0.07	0.14
2	A_g	1517	1517	0.00	13.98	0.72	0.84
3	A_g	1326	1326	0.00	34.08	0.51	0.68
4	A_g	1080	1080	0.00	15.73	0.67	0.80
5	A_g	675	675	0.00	95.19	0.28	0.44
6	A_g	191	191	0.00	4.69	0.35	0.51
7	A_u	3224	3224	2.13	0.00	0.65	0.79
8	A_u	1138	1138	5.84	0.00	0.70	0.82
9	A_u	774	774	5.60	0.00	0.00	0.00
10	A_u	108	108	4.49	0.00	0.00	0.00
11	B_g	3202	3202	0.00	93.30	0.75	0.86
12	B_g	1319	1319	0.00	4.43	0.75	0.86
13	B_g	973	973	0.00	6.75	0.75	0.86
14	B_u	3148	3148	9.72	0.00	0.00	0.00
15	B_u	1514	1514	8.25	0.00	0.00	0.00
16	B_u	1247	1247	64.76	0.00	0.00	0.00
17	B_u	599	599	71.46	0.00	0.00	0.00
18	B_u	183	183	6.97	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.494	0.570	0.000
C2	-0.494	-0.570	0.000
Br3	-0.494	2.275	0.000
Br4	0.494	-2.275	0.000
H5	1.116	0.574	0.890
H6	1.116	0.574	-0.890
H7	-1.116	-0.574	0.890
H8	-1.116	-0.574	-0.890

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5085	1.9697	2.8448	1.0856	1.0856	2.1659	2.1659
C2	1.5085		2.8448	1.9697	2.1659	2.1659	1.0856	1.0856
Br3	1.9697	2.8448		4.6551	2.5047	2.5047	3.0485	3.0485
Br4	2.8448	1.9697	4.6551		3.0485	3.0485	2.5047	2.5047
H5	1.0856	2.1659	2.5047	3.0485		1.7794	2.5095	3.0764
H6	1.0856	2.1659	2.5047	3.0485	1.7794		3.0764	2.5095
H7	2.1659	1.0856	3.0485	2.5047	2.5095	3.0764		1.7794
H8	2.1659	1.0856	3.0485	2.5047	3.0764	2.5095	1.7794

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

using model chemistry: B2PLYP=FULL/6-311G*

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	109.033	C1	C2	H7	112.191
C1	C2	H8	112.191	C2	C1	Br3	109.033
C2	C1	H5	112.191	C2	C1	H6	112.191
Br3	C1	H5	106.512	Br3	C1	H6	106.512
Br4	C2	H7	106.512	Br4	C2	H8	106.512
H5	C1	H6	110.076	H7	C2	H8	110.076

	hartrees
Energy at 0K	-5226.149813
Energy at 298.15K
HF Energy	-5225.732488
Nuclear repulsion energy	448.954449

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	3181	3181	0.15	102.22	0.75	0.86
2	A	3120	3120	19.96	216.91	0.02	0.04
3	A	1500	1500	0.76	4.68	0.63	0.77
4	A	1345	1345	26.26	4.04	0.63	0.77
5	A	1223	1223	3.21	14.56	0.75	0.86
6	A	1053	1053	0.32	2.64	0.68	0.81
7	A	928	928	9.01	8.63	0.44	0.61
8	A	561	561	8.75	17.65	0.08	0.15
9	A	233	233	1.11	1.71	0.48	0.64
10	A	81	81	0.23	1.47	0.73	0.84
11	B	3194	3194	3.16	28.13	0.75	0.86
12	B	3111	3111	2.92	53.40	0.75	0.86
13	B	1494	1494	12.92	14.47	0.75	0.86
14	B	1317	1317	71.92	1.91	0.75	0.86
15	B	1151	1151	4.13	5.82	0.75	0.86
16	B	867	867	21.44	1.55	0.75	0.86
17	B	597	597	16.16	11.46	0.75	0.86
18	B	361	361	6.46	2.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.688	1.181
C2	-0.311	-0.688	1.181
Br3	-0.311	1.816	-0.294
Br4	0.311	-1.816	-0.294
H5	0.030	1.212	2.094
H6	1.394	0.645	1.106
H7	-0.030	-1.212	2.094
H8	-1.394	-0.645	1.106

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5106	1.9582	2.9067	1.0893	1.0864	2.1356	2.1659
C2	1.5106		2.9067	1.9582	2.1356	2.1659	1.0893	1.0864
Br3	1.9582	2.9067		3.6858	2.4865	2.4973	3.8668	3.0319
Br4	2.9067	1.9582	3.6858		3.8668	3.0319	2.4865	2.4973
H5	1.0893	2.1356	2.4865	3.8668		1.7771	2.4249	2.5406
H6	1.0864	2.1659	2.4973	3.0319	1.7771		2.5406	3.0722
H7	2.1356	1.0893	3.8668	2.4865	2.4249	2.5406		1.7771
H8	2.1659	1.0864	3.0319	2.4973	2.5406	3.0722	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.221	C1	C2	H7	109.388
C1	C2	H8	111.993	C2	C1	Br3	113.221
C2	C1	H5	109.388	C2	C1	H6	111.993
Br3	C1	H5	105.795	Br3	C1	H6	106.681
Br4	C2	H7	105.795	Br4	C2	H8	106.681
H5	C1	H6	109.525	H7	C2	H8	109.525

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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