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	hartrees
Energy at 0K	-24.773514
Energy at 298.15K
HF Energy	-24.559620
Nuclear repulsion energy	23.245865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3407	3325	50.55
2	Σ	1995	1947	7.97
3	Σ	532	520	0.00
4	Π	442	432	64.68
4	Π	442	432	64.68
5	Π	317i	309i	7.74
5	Π	317i	309i	7.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.406
C2	0.000	0.000	-1.163
Br3	0.000	0.000	0.711
H4	0.000	0.000	-3.478

	C1	C2	Br3	H4
C1		1.2429	3.1169	1.0720
C2	1.2429		1.8739	2.3150
Br3	3.1169	1.8739		4.1889
H4	1.0720	2.3150	4.1889

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2/CEP-121G

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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