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	hartrees
Energy at 0K	-5215.705402
Energy at 298.15K
HF Energy	-5215.705402
Nuclear repulsion energy	416.364902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3073	3011	0.00
2	A_g	1466	1436	0.00
3	A_g	1256	1230	0.00
4	A_g	1127	1104	0.00
5	A_g	641	628	0.00
6	A_g	190	186	0.00
7	A_u	3172	3107	0.34
8	A_u	1076	1054	3.62
9	A_u	761	745	11.17
10	A_u	108	106	4.87
11	B_g	3146	3083	0.00
12	B_g	1273	1247	0.00
13	B_g	908	889	0.00
14	B_u	3082	3019	3.34
15	B_u	1460	1430	21.34
16	B_u	1194	1170	31.00
17	B_u	588	576	81.66
18	B_u	180	176	9.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.504	0.547	0.000
C2	-0.504	-0.547	0.000
Br3	-0.504	2.260	0.000
Br4	0.504	-2.260	0.000
H5	1.130	0.550	0.903
H6	1.130	0.550	-0.903
H7	-1.130	-0.550	0.903
H8	-1.130	-0.550	-0.903

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.4878	1.9874	2.8074	1.0988	1.0988	2.1652	2.1652
C2	1.4878		2.8074	1.9874	2.1652	2.1652	1.0988	1.0988
Br3	1.9874	2.8074		4.6313	2.5316	2.5316	3.0173	3.0173
Br4	2.8074	1.9874	4.6313		3.0173	3.0173	2.5316	2.5316
H5	1.0988	2.1652	2.5316	3.0173		1.8065	2.5127	3.0947
H6	1.0988	2.1652	2.5316	3.0173	1.8065		3.0947	2.5127
H7	2.1652	1.0988	3.0173	2.5316	2.5127	3.0947		1.8065
H8	2.1652	1.0988	3.0173	2.5316	3.0947	2.5127	1.8065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	106.887	C1	C2	H7	112.801
C1	C2	H8	112.801	C2	C1	Br3	106.887
C2	C1	H5	112.801	C2	C1	H6	112.801
Br3	C1	H5	106.654	Br3	C1	H6	106.654
Br4	C2	H7	106.654	Br4	C2	H8	106.654
H5	C1	H6	110.585	H7	C2	H8	110.585

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

using model chemistry: LSDA/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.543
2	C	-0.543
3	Br	0.037
4	Br	0.037
5	H	0.253
6	H	0.253
7	H	0.253
8	H	0.253

	x	y	z
x	5.407	-2.540	0.000
y	-2.540	11.894	0.000
z	0.000	0.000	4.001

<r²>	423.603
(<r²>)^1/2	20.582

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

using model chemistry: LSDA/6-31G

States and conformations

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