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	hartrees
Energy at 0K	-5222.982020
Energy at 298.15K	-5222.976203
HF Energy	-5216.816468
Nuclear repulsion energy	389.822672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3429	3429	0.00
2	A_g	1810	1810	0.00
3	A_g	1411	1411	0.00
4	A_g	831	831	0.00
5	A_g	239	239	0.00
6	A_u	1063	1063	63.09
7	A_u	193	193	0.29
8	B_g	886	886	0.00
9	B_u	3422	3422	15.09
10	B_u	1309	1309	53.22
11	B_u	752	752	82.02
12	B_u	218	218	2.48

Atom	x (Å)	y (Å)
C1	-0.376	0.538
C2	0.376	-0.538
Br3	0.376	2.261
Br4	-0.376	-2.261
H5	-1.449	0.521
H6	1.449	-0.521

	C1	C2	Br3	Br4	H5	H6
C1		1.3124	1.8796	2.7987	1.0732	2.1096
C2	1.3124		2.7987	1.8796	2.1096	1.0732
Br3	1.8796	2.7987		4.5835	2.5211	2.9815
Br4	2.7987	1.8796	4.5835		2.9815	2.5211
H5	1.0732	2.1096	2.5211	2.9815		3.0792
H6	2.1096	1.0732	2.9815	2.5211	3.0792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	121.497	C1	C2	H6	124.026
C2	C1	Br3	121.497	C2	C1	H5	124.026
Br3	C1	H5	114.477	Br4	C2	H6	114.477

All results from a given calculation for CHBrCHBr (Ethene, 1,2-dibromo-, (E)-)

using model chemistry: CBS-Q

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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