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	hartrees
Energy at 0K	-5228.307927
Energy at 298.15K	-5228.315125
HF Energy	-5228.307927
Nuclear repulsion energy	384.462132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3183	3138	0.00
2	A_g	1580	1557	0.00
3	A_g	1254	1236	0.00
4	A_g	719	709	0.00
5	A_g	210	207	0.00
6	A_u	898	885	59.90
7	A_u	162	160	0.00
8	B_g	722	711	0.00
9	B_u	3180	3134	10.82
10	B_u	1159	1142	38.95
11	B_u	640	630	94.87
12	B_u	193	190	1.50

Atom	x (Å)	y (Å)
C1	-0.382	0.542
C2	0.382	-0.542
Br3	0.382	2.292
Br4	-0.382	-2.292
H5	-1.466	0.541
H6	1.466	-0.541

	C1	C2	Br3	Br4	H5	H6
C1		1.3273	1.9091	2.8341	1.0833	2.1420
C2	1.3273		2.8341	1.9091	2.1420	1.0833
Br3	1.9091	2.8341		4.6467	2.5458	3.0324
Br4	2.8341	1.9091	4.6467		3.0324	2.5458
H5	1.0833	2.1420	2.5458	3.0324		3.1244
H6	2.1420	1.0833	3.0324	2.5458	3.1244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	121.208	C1	C2	H6	125.086
C2	C1	Br3	121.208	C2	C1	H5	125.086
Br3	C1	H5	113.706	Br4	C2	H6	113.706

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

using model chemistry: B97D3/TZVP

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	-0.116
2	C	-0.116
3	Br	-0.063
4	Br	-0.063
5	H	0.179
6	H	0.179

	x	y	z
x	6.769	1.351	0.000
y	1.351	15.526	0.000
z	0.000	0.000	4.960

<r²>	418.329
(<r²>)^1/2	20.453