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	hartrees
Energy at 0K	-5225.909109
Energy at 298.15K	-5225.916453
HF Energy	-5225.909109
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3253	3112	0.00
2	A_g	1664	1592	0.00
3	A_g	1284	1228	0.00
4	A_g	774	741	0.00
5	A_g	225	215	0.00
6	A_u	936	896	51.25
7	A_u	170	163	0.02
8	B_g	783	749	0.00
9	B_u	3248	3107	15.04
10	B_u	1183	1132	37.25
11	B_u	714	683	71.48
12	B_u	201	192	1.71

Atom	x (Å)	y (Å)
C1	-0.377	0.540
C2	0.377	-0.540
Br3	0.377	2.266
Br4	-0.377	-2.266
H5	-1.455	0.528
H6	1.455	-0.528

	C1	C2	Br3	Br4	H5	H6
C1		1.3167	1.8827	2.8055	1.0785	2.1201
C2	1.3167		2.8055	1.8827	2.1201	1.0785
Br3	1.8827	2.8055		4.5932	2.5249	2.9941
Br4	2.8055	1.8827	4.5932		2.9941	2.5249
H5	1.0785	2.1201	2.5249	2.9941		3.0955
H6	2.1201	1.0785	2.9941	2.5249	3.0955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	121.531	C1	C2	H6	124.229
C2	C1	Br3	121.531	C2	C1	H5	124.229
Br3	C1	H5	114.240	Br4	C2	H6	114.240

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

using model chemistry: wB97X-D/aug-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	-0.442
2	C	-0.442
3	Br	0.002
4	Br	0.002
5	H	0.440
6	H	0.440

	x	y	z
x	8.574	0.832	0.000
y	0.832	15.953	0.000
z	0.000	0.000	7.464

<r²>	409.608
(<r²>)^1/2	20.239