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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	-5218.468329
Energy at 298.15K	-5218.478615
HF Energy	-5217.886411
Nuclear repulsion energy	418.591820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3188	2994	0.00
2	A_g	1533	1440	0.00
3	A_g	1351	1269	0.00
4	A_g	1109	1042	0.00
5	A_g	711	668	0.00
6	A_g	199	187	0.00
7	A_u	3283	3083	0.00
8	A_u	1142	1073	4.33
9	A_u	783	735	3.05
10	A_u	133	125	4.78
11	B_g	3262	3064	0.00
12	B_g	1325	1245	0.00
13	B_g	991	931	0.00
14	B_u	3195	3001	5.41
15	B_u	1528	1435	6.75
16	B_u	1261	1184	65.69
17	B_u	633	595	54.72
18	B_u	180	169	6.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.571	0.000
C2	-0.490	-0.571	0.000
Br3	-0.490	2.258	0.000
Br4	0.490	-2.258	0.000
H5	1.112	0.571	0.889
H6	1.112	0.571	-0.889
H7	-1.112	-0.571	0.889
H8	-1.112	-0.571	-0.889

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5059	1.9507	2.8291	1.0849	1.0849	2.1596	2.1596
C2	1.5059		2.8291	1.9507	2.1596	2.1596	1.0849	1.0849
Br3	1.9507	2.8291		4.6206	2.4905	2.4905	3.0298	3.0298
Br4	2.8291	1.9507	4.6206		3.0298	3.0298	2.4905	2.4905
H5	1.0849	2.1596	2.4905	3.0298		1.7780	2.5005	3.0682
H6	1.0849	2.1596	2.4905	3.0298	1.7780		3.0682	2.5005
H7	2.1596	1.0849	3.0298	2.4905	2.5005	3.0682		1.7780
H8	2.1596	1.0849	3.0298	2.4905	3.0682	2.5005	1.7780

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

using model chemistry: MP2=FULL/6-31+G**

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	109.189	C1	C2	H7	111.906
C1	C2	H8	111.906	C2	C1	Br3	109.189
C2	C1	H5	111.906	C2	C1	H6	111.906
Br3	C1	H5	106.758	Br3	C1	H6	106.758
Br4	C2	H7	106.758	Br4	C2	H8	106.758
H5	C1	H6	110.055	H7	C2	H8	110.055

	hartrees
Energy at 0K	-5218.465744
Energy at 298.15K
HF Energy	-5217.882674
Nuclear repulsion energy	453.923213

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	3246	3048	0.00	84.89	0.75	0.85
2	A	3170	2978	13.47	194.33	0.02	0.04
3	A	1519	1427	0.13	4.69	0.72	0.84
4	A	1362	1279	25.12	4.88	0.38	0.55
5	A	1237	1161	1.83	10.35	0.72	0.84
6	A	1082	1016	0.03	2.96	0.72	0.84
7	A	951	893	5.94	6.31	0.24	0.38
8	A	583	548	7.43	20.54	0.06	0.12
9	A	248	233	0.98	1.36	0.19	0.33
10	A	76	71	0.22	0.64	0.73	0.84
11	B	3256	3058	0.21	26.72	0.75	0.86
12	B	3164	2972	2.23	38.59	0.75	0.86
13	B	1513	1421	11.56	12.36	0.75	0.86
14	B	1333	1252	69.22	1.42	0.75	0.86
15	B	1160	1090	3.16	2.64	0.75	0.86
16	B	886	832	15.25	0.89	0.75	0.86
17	B	619	582	12.31	9.46	0.75	0.86
18	B	377	354	5.36	2.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.317	0.683	1.182
C2	-0.317	-0.683	1.182
Br3	-0.317	1.783	-0.294
Br4	0.317	-1.783	-0.294
H5	0.042	1.213	2.091
H6	1.398	0.627	1.099
H7	-0.042	-1.213	2.091
H8	-1.398	-0.627	1.099

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5066	1.9471	2.8741	1.0879	1.0856	2.1334	2.1601
C2	1.5066		2.8741	1.9471	2.1334	2.1601	1.0879	1.0856
Br3	1.9471	2.8741		3.6225	2.4786	2.4944	3.8395	2.9858
Br4	2.8741	1.9471	3.6225		3.8395	2.9858	2.4786	2.4944
H5	1.0879	2.1334	2.4786	3.8395		1.7800	2.4272	2.5384
H6	1.0856	2.1601	2.4944	2.9858	1.7800		2.5384	3.0646
H7	2.1334	1.0879	3.8395	2.4786	2.4272	2.5384		1.7800
H8	2.1601	1.0856	2.9858	2.4944	2.5384	3.0646	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.018	C1	C2	H7	109.565
C1	C2	H8	111.862	C2	C1	Br3	112.018
C2	C1	H5	109.565	C2	C1	H6	111.862
Br3	C1	H5	106.016	Br3	C1	H6	107.232
Br4	C2	H7	106.016	Br4	C2	H8	107.232
H5	C1	H6	109.961	H7	C2	H8	109.961

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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