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	hartrees
Energy at 0K	-2646.753607
Energy at 298.15K	-2646.756026
HF Energy	-2646.307090
Nuclear repulsion energy	124.854833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3554	3357	100.15
2	Σ	2129	2011	9.99
3	Σ	645	609	1.04
4	Π	619	585	42.84
4	Π	619	585	42.84
5	Π	339	320	3.38
5	Π	339	320	3.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.303
C2	0.000	0.000	-1.089
Br3	0.000	0.000	0.678
H4	0.000	0.000	-3.364

	C1	C2	Br3	H4
C1		1.2143	2.9807	1.0609
C2	1.2143		1.7664	2.2752
Br3	2.9807	1.7664		4.0415
H4	1.0609	2.2752	4.0415

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2/6-31G(2df,p)

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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