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	hartrees
Energy at 0K	-2636.406770
Energy at 298.15K	-2636.409162
HF Energy	-2636.076177
Nuclear repulsion energy	122.564982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3497	3497	66.99
2	Σ	2226	2226	8.64
3	Σ	600	600	0.64
4	Π	685	685	50.66
4	Π	685	685	50.66
5	Π	311	311	4.87
5	Π	311	311	4.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.335
C2	0.000	0.000	-1.127
Br3	0.000	0.000	0.691
H4	0.000	0.000	-3.399

	C1	C2	Br3	H4
C1		1.2083	3.0254	1.0639
C2	1.2083		1.8171	2.2722
Br3	3.0254	1.8171		4.0893
H4	1.0639	2.2722	4.0893

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP3=FULL/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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