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	hartrees
Energy at 0K	-5226.014116
Energy at 298.15K	-5226.021760
HF Energy	-5226.014116
Nuclear repulsion energy	428.647317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3121	0.00
2	A₁	1661	1592	35.26
3	A₁	1168	1119	1.61
4	A₁	606	581	7.85
5	A₁	108	104	0.04
6	A₂	897	860	0.00
7	A₂	383	367	0.00
8	B₁	690	662	59.44
9	B₂	3235	3100	18.73
10	B₂	1272	1219	44.76
11	B₂	776	744	64.58
12	B₂	483	463	2.60

Atom	y (Å)	z (Å)
C1	0.665	1.247
C2	-0.665	1.247
Br3	1.756	-0.276
Br4	-1.756	-0.276
H5	1.220	2.183
H6	-1.220	2.183

	C1	C2	Br3	Br4	H5	H6
C1		1.3302	1.8733	2.8602	1.0880	2.1043
C2	1.3302		2.8602	1.8733	2.1043	1.0880
Br3	1.8733	2.8602		3.5118	2.5168	3.8600
Br4	2.8602	1.8733	3.5118		3.8600	2.5168
H5	1.0880	2.1043	2.5168	3.8600		2.4391
H6	2.1043	1.0880	3.8600	2.5168	2.4391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	125.614	C1	C2	H6	120.639
C2	C1	Br3	125.614	C2	C1	H5	120.639
Br3	C1	H5	113.747	Br4	C2	H6	113.747

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.189
2	C	0.189
3	Br	0.279
4	Br	0.279
5	H	-0.468
6	H	-0.468

	x	y	z	Total
	0.000	0.000	1.709	1.709
CHELPG
AIM
ESP

<r²>	287.118
(<r²>)^1/2	16.945