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	hartrees
Energy at 0K	-2646.513293
Energy at 298.15K	-2646.515923
HF Energy	-2646.142475
Nuclear repulsion energy	123.438981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3535	3325	85.55
2	Σ	2110	1985	19.28
3	Σ	610	574	1.48
4	Π	639	601	53.36
4	Π	639	601	53.36
5	Π	446	420	8.79
5	Π	446	420	8.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.327
C2	0.000	0.000	-1.106
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.390

	C1	C2	Br3	H4
C1		1.2213	3.0127	1.0632
C2	1.2213		1.7914	2.2845
Br3	3.0127	1.7914		4.0759
H4	1.0632	2.2845	4.0759

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2/6-31+G**

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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