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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	-5223.377693
Energy at 298.15K	-5223.387967
HF Energy	-5222.827763
Nuclear repulsion energy	418.505453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3141	2985	0.00
2	A_g	1502	1428	0.00
3	A_g	1337	1270	0.00
4	A_g	1092	1038	0.00
5	A_g	717	682	0.00
6	A_g	199	189	0.00
7	A_u	3229	3068	1.28
8	A_u	1144	1087	5.64
9	A_u	776	738	4.12
10	A_u	114	108	3.76
11	B_g	3209	3049	0.00
12	B_g	1316	1250	0.00
13	B_g	980	931	0.00
14	B_u	3149	2992	8.66
15	B_u	1497	1422	5.44
16	B_u	1250	1187	62.32
17	B_u	642	610	47.60
18	B_u	188	178	5.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.576	0.000
C2	-0.491	-0.576	0.000
Br3	-0.491	2.258	0.000
Br4	0.491	-2.258	0.000
H5	1.116	0.567	0.892
H6	1.116	0.567	-0.892
H7	-1.116	-0.567	0.892
H8	-1.116	-0.567	-0.892

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5132	1.9469	2.8336	1.0892	1.0892	2.1643	2.1643
C2	1.5132		2.8336	1.9469	2.1643	2.1643	1.0892	1.0892
Br3	1.9469	2.8336		4.6206	2.4968	2.4968	3.0276	3.0276
Br4	2.8336	1.9469	4.6206		3.0276	3.0276	2.4968	2.4968
H5	1.0892	2.1643	2.4968	3.0276		1.7831	2.5044	3.0743
H6	1.0892	2.1643	2.4968	3.0276	1.7831		3.0743	2.5044
H7	2.1643	1.0892	3.0276	2.4968	2.5044	3.0743		1.7831
H8	2.1643	1.0892	3.0276	2.4968	3.0743	2.5044	1.7831

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

using model chemistry: MP2/6-311G**

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	109.314	C1	C2	H7	111.496
C1	C2	H8	111.496	C2	C1	Br3	109.314
C2	C1	H5	111.496	C2	C1	H6	111.496
Br3	C1	H5	107.241	Br3	C1	H6	107.241
Br4	C2	H7	107.241	Br4	C2	H8	107.241
H5	C1	H6	109.869	H7	C2	H8	109.869

	hartrees
Energy at 0K	-5223.374324
Energy at 298.15K
HF Energy	-5222.823531
Nuclear repulsion energy	453.079971

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	3193	3034	0.26	98.27	0.75	0.85
2	A	3126	2971	17.14	207.42	0.02	0.04
3	A	1485	1411	0.28	4.75	0.61	0.75
4	A	1348	1281	23.80	3.03	0.68	0.81
5	A	1222	1161	2.80	12.89	0.75	0.85
6	A	1065	1012	0.12	2.63	0.72	0.84
7	A	941	894	6.31	7.13	0.46	0.63
8	A	591	562	6.06	15.67	0.08	0.15
9	A	239	227	0.81	1.50	0.53	0.70
10	A	87	82	0.17	1.33	0.73	0.84
11	B	3204	3045	2.07	29.64	0.75	0.86
12	B	3120	2964	2.92	44.81	0.75	0.86
13	B	1477	1404	9.61	13.46	0.75	0.86
14	B	1322	1256	62.65	1.34	0.75	0.86
15	B	1152	1095	4.01	5.49	0.75	0.86
16	B	871	828	15.75	1.56	0.75	0.86
17	B	628	597	9.75	9.76	0.75	0.86
18	B	369	350	4.56	2.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.692	1.181
C2	-0.308	-0.692	1.181
Br3	-0.308	1.791	-0.294
Br4	0.308	-1.791	-0.294
H5	0.018	1.212	2.096
H6	1.394	0.643	1.115
H7	-0.018	-1.212	2.096
H8	-1.394	-0.643	1.115

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5147	1.9398	2.8884	1.0922	1.0898	2.1380	2.1644
C2	1.5147		2.8884	1.9398	2.1380	2.1644	1.0922	1.0898
Br3	1.9398	2.8884		3.6352	2.4811	2.4901	3.8498	3.0156
Br4	2.8884	1.9398	3.6352		3.8498	3.0156	2.4811	2.4901
H5	1.0922	2.1380	2.4811	3.8498		1.7840	2.4250	2.5300
H6	1.0898	2.1644	2.4901	3.0156	1.7840		2.5300	3.0713
H7	2.1380	1.0922	3.8498	2.4811	2.4250	2.5300		1.7840
H8	2.1644	1.0898	3.0156	2.4901	2.5300	3.0713	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.890	C1	C2	H7	109.115
C1	C2	H8	111.362	C2	C1	Br3	112.890
C2	C1	H5	109.115	C2	C1	H6	111.362
Br3	C1	H5	106.447	Br3	C1	H6	107.193
Br4	C2	H7	106.447	Br4	C2	H8	107.193
H5	C1	H6	109.683	H7	C2	H8	109.683

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

using model chemistry: MP2/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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