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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	-104.121897
Energy at 298.15K	-104.132015
HF Energy	-103.886636
Nuclear repulsion energy	83.814953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3116	3001	0.00
2	A_g	1515	1459	0.00
3	A_g	1352	1302	0.00
4	A_g	1062	1023	0.00
5	A_g	658	634	0.00
6	A_g	180	173	0.00
7	A_u	3219	3100	11.57
8	A_u	1143	1101	4.05
9	A_u	794	764	7.68
10	A_u	102	99	4.14
11	B_g	3201	3083	0.00
12	B_g	1322	1273	0.00
13	B_g	977	941	0.00
14	B_u	3123	3008	23.41
15	B_u	1503	1447	7.00
16	B_u	1291	1243	54.72
17	B_u	571	550	38.41
18	B_u	175	168	5.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.507	0.578	0.000
C2	-0.507	-0.578	0.000
Br3	-0.507	2.354	0.000
Br4	0.507	-2.354	0.000
H5	1.131	0.588	0.904
H6	1.131	0.588	-0.904
H7	-1.131	-0.588	0.904
H8	-1.131	-0.588	-0.904

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5378	2.0448	2.9324	1.0982	1.0982	2.2039	2.2039
C2	1.5378		2.9324	2.0448	2.2039	2.2039	1.0982	1.0982
Br3	2.0448	2.9324		4.8161	2.5724	2.5724	3.1403	3.1403
Br4	2.9324	2.0448	4.8161		3.1403	3.1403	2.5724	2.5724
H5	1.0982	2.2039	2.5724	3.1403		1.8076	2.5484	3.1244
H6	1.0982	2.2039	2.5724	3.1403	1.8076		3.1244	2.5484
H7	2.2039	1.0982	3.1403	2.5724	2.5484	3.1244		1.8076
H8	2.2039	1.0982	3.1403	2.5724	3.1244	2.5484	1.8076

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

using model chemistry: MP2/LANL2DZ

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	109.055	C1	C2	H7	112.391
C1	C2	H8	112.391	C2	C1	Br3	109.055
C2	C1	H5	112.391	C2	C1	H6	112.391
Br3	C1	H5	105.899	Br3	C1	H6	105.899
Br4	C2	H7	105.899	Br4	C2	H8	105.899
H5	C1	H6	110.773	H7	C2	H8	110.773

	hartrees
Energy at 0K	-104.118568
Energy at 298.15K
HF Energy	-103.882021
Nuclear repulsion energy	84.713446

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	3182	3065	1.86	99.33	0.75	0.86
2	A	3100	2985	36.97	246.35	0.01	0.02
3	A	1489	1434	0.52	7.01	0.72	0.84
4	A	1360	1310	17.46	6.81	0.50	0.67
5	A	1217	1172	1.52	21.28	0.75	0.86
6	A	1055	1016	0.70	4.94	0.75	0.86
7	A	947	912	7.34	13.63	0.46	0.63
8	A	527	508	4.40	23.77	0.12	0.21
9	A	224	216	1.10	3.35	0.58	0.73
10	A	79	76	0.26	3.63	0.73	0.85
11	B	3192	3074	10.98	29.99	0.75	0.86
12	B	3092	2978	7.22	48.76	0.75	0.86
13	B	1482	1427	7.93	19.49	0.75	0.86
14	B	1357	1307	53.64	3.45	0.75	0.86
15	B	1149	1107	3.45	7.49	0.75	0.86
16	B	884	851	20.57	0.86	0.75	0.86
17	B	570	549	9.11	22.59	0.75	0.86
18	B	347	334	4.59	6.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	0.698	1.222
C2	-0.326	-0.698	1.222
Br3	-0.326	1.873	-0.303
Br4	0.326	-1.873	-0.303
H5	0.046	1.236	2.141
H6	1.419	0.645	1.124
H7	-0.046	-1.236	2.141
H8	-1.419	-0.645	1.124

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5402	2.0322	2.9884	1.1014	1.0988	2.1732	2.2043
C2	1.5402		2.9884	2.0322	2.1732	2.2043	1.1014	1.0988
Br3	2.0322	2.9884		3.8020	2.5524	2.5672	3.9640	3.0937
Br4	2.9884	2.0322	3.8020		3.9640	3.0937	2.5524	2.5672
H5	1.1014	2.1732	2.5524	3.9640		1.8076	2.4737	2.5924
H6	1.0988	2.2043	2.5672	3.0937	1.8076		2.5924	3.1181
H7	2.1732	1.1014	3.9640	2.5524	2.4737	2.5924		1.8076
H8	2.2043	1.0988	3.0937	2.5672	2.5924	3.1181	1.8076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.826	C1	C2	H7	109.589
C1	C2	H8	112.207	C2	C1	Br3	112.826
C2	C1	H5	109.589	C2	C1	H6	112.207
Br3	C1	H5	105.178	Br3	C1	H6	106.295
Br4	C2	H7	105.178	Br4	C2	H8	106.295
H5	C1	H6	110.487	H7	C2	H8	110.487

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

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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