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	hartrees
Energy at 0K	-2646.524755
Energy at 298.15K	-2646.527454
HF Energy	-2646.144196
Nuclear repulsion energy	123.599283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3560	3313	85.58
2	Σ	2240	2084	19.76
3	Σ	611	568	1.10
4	Π	689	641	51.10
4	Π	689	641	51.10
5	Π	457	425	11.10
5	Π	457	425	11.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.319
C2	0.000	0.000	-1.112
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.380

	C1	C2	Br3	H4
C1		1.2069	3.0032	1.0615
C2	1.2069		1.7963	2.2684
Br3	3.0032	1.7963		4.0647
H4	1.0615	2.2684	4.0647

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP3/6-31+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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