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	hartrees
Energy at 0K	-2636.367262
Energy at 298.15K	-2636.369738
HF Energy	-2636.076601
Nuclear repulsion energy	122.819404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3527	3281	69.29
2	Σ	2248	2092	7.05
3	Σ	606	564	0.41
4	Π	735	684	50.65
4	Π	735	684	50.65
5	Π	326	304	6.09
5	Π	326	304	6.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.329
C2	0.000	0.000	-1.125
Br3	0.000	0.000	0.689
H4	0.000	0.000	-3.391

	C1	C2	Br3	H4
C1		1.2044	3.0185	1.0617
C2	1.2044		1.8141	2.2662
Br3	3.0185	1.8141		4.0803
H4	1.0617	2.2662	4.0803

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CID/3-21G*

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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