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	hartrees
Energy at 0K	-2646.171624
Energy at 298.15K	-2646.174253
HF Energy	-2645.957315
Nuclear repulsion energy	120.936920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3520	3292	58.91
2	Σ	2221	2077	4.42
3	Σ	565	529	0.00
4	Π	813	760	36.14
4	Π	813	760	36.14
5	Π	383	358	14.37
5	Π	383	358	14.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.362
C2	0.000	0.000	-1.149
Br3	0.000	0.000	0.700
H4	0.000	0.000	-3.429

	C1	C2	Br3	H4
C1		1.2129	3.0623	1.0668
C2	1.2129		1.8494	2.2797
Br3	3.0623	1.8494		4.1291
H4	1.0668	2.2797	4.1291

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CID/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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