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	hartrees
Energy at 0K	-2646.532211
Energy at 298.15K	-2646.534863
HF Energy	-2646.143421
Nuclear repulsion energy	123.184828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3524	3331	76.71
2	Σ	2178	2059	15.27
3	Σ	600	568	0.89
4	Π	662	626	49.51
4	Π	662	626	49.51
5	Π	448	424	9.73
5	Π	448	424	9.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.328
C2	0.000	0.000	-1.114
Br3	0.000	0.000	0.687
H4	0.000	0.000	-3.391

	C1	C2	Br3	H4
C1		1.2135	3.0145	1.0637
C2	1.2135		1.8010	2.2772
Br3	3.0145	1.8010		4.0783
H4	1.0637	2.2772	4.0783

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: QCISD/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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