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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	-5223.517202
Energy at 298.15K
HF Energy	-5222.845484
Nuclear repulsion energy	420.236672

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	3128	2951	0.00	143.87	0.03	0.06
2	A_g	1502	1417	0.00	7.69	0.63	0.77
3	A_g	1302	1229	0.00	38.96	0.28	0.44
4	A_g	1088	1027	0.00	6.78	0.75	0.86
5	A_g	713	673	0.00	78.88	0.24	0.38
6	A_g	198	187	0.00	3.67	0.20	0.34
7	A_u	3218	3036	0.14	0.00	0.75	0.86
8	A_u	1128	1064	2.97	0.00	0.00	0.00
9	A_u	763	719	3.12	0.00	0.00	0.00
10	A_u	109	103	4.00	0.00	0.00	0.00
11	B_g	3196	3015	0.00	67.12	0.75	0.86
12	B_g	1301	1227	0.00	2.14	0.75	0.86
13	B_g	967	913	0.00	0.95	0.75	0.86
14	B_u	3136	2959	4.68	0.00	0.00	0.00
15	B_u	1499	1414	7.82	0.00	0.00	0.00
16	B_u	1229	1159	45.92	0.00	0.00	0.00
17	B_u	645	608	49.92	0.00	0.00	0.00
18	B_u	186	175	5.50	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.571	0.000
C2	-0.492	-0.571	0.000
Br3	-0.492	2.246	0.000
Br4	0.492	-2.246	0.000
H5	1.114	0.568	0.889
H6	1.114	0.568	-0.889
H7	-1.114	-0.568	0.889
H8	-1.114	-0.568	-0.889

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5068	1.9422	2.8170	1.0858	1.0858	2.1605	2.1605
C2	1.5068		2.8170	1.9422	2.1605	2.1605	1.0858	1.0858
Br3	1.9422	2.8170		4.5983	2.4869	2.4869	3.0165	3.0165
Br4	2.8170	1.9422	4.5983		3.0165	3.0165	2.4869	2.4869
H5	1.0858	2.1605	2.4869	3.0165		1.7788	2.5018	3.0697
H6	1.0858	2.1605	2.4869	3.0165	1.7788		3.0697	2.5018
H7	2.1605	1.0858	3.0165	2.4869	2.5018	3.0697		1.7788
H8	2.1605	1.0858	3.0165	2.4869	3.0697	2.5018	1.7788

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

using model chemistry: MP2/6-311+G(3df,2p)

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	108.869	C1	C2	H7	111.858
C1	C2	H8	111.858	C2	C1	Br3	108.869
C2	C1	H5	111.858	C2	C1	H6	111.858
Br3	C1	H5	107.009	Br3	C1	H6	107.009
Br4	C2	H7	107.009	Br4	C2	H8	107.009
H5	C1	H6	109.994	H7	C2	H8	109.994

	hartrees
Energy at 0K	-5223.514322
Energy at 298.15K
HF Energy	-5222.841300
Nuclear repulsion energy	455.873877

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	3180	3000	0.01	78.27	0.74	0.85
2	A	3113	2937	12.14	219.35	0.02	0.03
3	A	1483	1399	0.50	3.54	0.64	0.78
4	A	1322	1247	15.89	3.34	0.11	0.20
5	A	1211	1143	1.05	4.69	0.71	0.83
6	A	1057	997	0.54	1.20	0.72	0.84
7	A	929	877	5.98	3.78	0.16	0.28
8	A	595	561	4.98	21.00	0.05	0.09
9	A	235	222	1.01	1.08	0.24	0.39
10	A	85	80	0.18	0.68	0.62	0.76
11	B	3191	3011	0.16	26.18	0.75	0.86
12	B	3107	2931	2.09	32.31	0.75	0.86
13	B	1481	1397	12.25	8.06	0.75	0.86
14	B	1295	1222	52.06	3.37	0.75	0.86
15	B	1143	1079	1.68	1.11	0.75	0.86
16	B	865	816	15.29	1.01	0.75	0.86
17	B	630	595	9.46	7.01	0.75	0.86
18	B	365	344	4.26	1.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.688	1.181
C2	-0.309	-0.688	1.181
Br3	-0.309	1.774	-0.294
Br4	0.309	-1.774	-0.294
H5	0.024	1.216	2.090
H6	1.392	0.641	1.110
H7	-0.024	-1.216	2.090
H8	-1.392	-0.641	1.110

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5086	1.9337	2.8706	1.0887	1.0866	2.1357	2.1603
C2	1.5086		2.8706	1.9337	2.1357	2.1603	1.0887	1.0866
Br3	1.9337	2.8706		3.6024	2.4709	2.4803	3.8348	2.9966
Br4	2.8706	1.9337	3.6024		3.8348	2.9966	2.4709	2.4803
H5	1.0887	2.1357	2.4709	3.8348		1.7783	2.4323	2.5327
H6	1.0866	2.1603	2.4803	2.9966	1.7783		2.5327	3.0658
H7	2.1357	1.0887	3.8348	2.4709	2.4323	2.5327		1.7783
H8	2.1603	1.0866	2.9966	2.4803	2.5327	3.0658	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.419	C1	C2	H7	109.570
C1	C2	H8	111.668	C2	C1	Br3	112.419
C2	C1	H5	109.570	C2	C1	H6	111.668
Br3	C1	H5	106.285	Br3	C1	H6	107.047
Br4	C2	H7	106.285	Br4	C2	H8	107.047
H5	C1	H6	109.673	H7	C2	H8	109.673

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

using model chemistry: MP2/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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