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	hartrees
Energy at 0K	-5221.007037
Energy at 298.15K
HF Energy	-5221.007037
Nuclear repulsion energy	422.670609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3024	2991	0.00
2	A_g	1411	1396	0.00
3	A_g	1214	1200	0.00
4	A_g	1093	1082	0.00
5	A_g	668	661	0.00
6	A_g	190	188	0.00
7	A_u	3108	3074	0.62
8	A_u	1050	1039	3.76
9	A_u	737	729	5.86
10	A_u	107	105	4.02
11	B_g	3084	3050	0.00
12	B_g	1231	1217	0.00
13	B_g	904	895	0.00
14	B_u	3035	3002	2.24
15	B_u	1407	1392	12.28
16	B_u	1142	1130	32.46
17	B_u	613	606	65.03
18	B_u	174	172	7.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.489	0.559	0.000
C2	-0.489	-0.559	0.000
Br3	-0.489	2.230	0.000
Br4	0.489	-2.230	0.000
H5	1.121	0.558	0.896
H6	1.121	0.558	-0.896
H7	-1.121	-0.558	0.896
H8	-1.121	-0.558	-0.896

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.4857	1.9362	2.7884	1.0959	1.0959	2.1547	2.1547
C2	1.4857		2.7884	1.9362	2.1547	2.1547	1.0959	1.0959
Br3	1.9362	2.7884		4.5652	2.4873	2.4873	2.9956	2.9956
Br4	2.7884	1.9362	4.5652		2.9956	2.9956	2.4873	2.4873
H5	1.0959	2.1547	2.4873	2.9956		1.7918	2.5040	3.0790
H6	1.0959	2.1547	2.4873	2.9956	1.7918		3.0790	2.5040
H7	2.1547	1.0959	2.9956	2.4873	2.5040	3.0790		1.7918
H8	2.1547	1.0959	2.9956	2.4873	3.0790	2.5040	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.428	C1	C2	H7	112.280
C1	C2	H8	112.280	C2	C1	Br3	108.428
C2	C1	H5	112.280	C2	C1	H6	112.280
Br3	C1	H5	106.945	Br3	C1	H6	106.945
Br4	C2	H7	106.945	Br4	C2	H8	106.945
H5	C1	H6	109.671	H7	C2	H8	109.671

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

using model chemistry: LSDA/cc-pVTZ

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	-0.250
2	C	-0.250
3	Br	-0.081
4	Br	-0.081
5	H	0.165
6	H	0.165
7	H	0.165
8	H	0.165

	x	y	z
x	7.903	-1.870	0.000
y	-1.870	14.104	0.000
z	0.000	0.000	6.733

<r²>	412.858
(<r²>)^1/2	20.319

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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