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	hartrees
Energy at 0K	-2647.859859
Energy at 298.15K	-2647.862372
HF Energy	-2647.736844
Nuclear repulsion energy	123.674131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3521	3342	82.96
2	Σ	2169	2059	15.14
3	Σ	603	573	1.50
4	Π	678	644	41.29
4	Π	678	644	41.29
5	Π	372	353	6.39
5	Π	372	353	6.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.319
C2	0.000	0.000	-1.108
Br3	0.000	0.000	0.684
H4	0.000	0.000	-3.383

	C1	C2	Br3	H4
C1		1.2109	3.0031	1.0646
C2	1.2109		1.7922	2.2754
Br3	3.0031	1.7922		4.0676
H4	1.0646	2.2754	4.0676

Number	Element	Mulliken
1	C	-0.265
2	C	0.096
3	Br	-0.055
4	H	0.224

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP/6-31G*

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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<r²>	84.613
(<r²>)^1/2	9.199