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	hartrees
Energy at 0K	-2649.015749
Energy at 298.15K	-2649.017772
HF Energy	-2648.610564
Nuclear repulsion energy	123.048786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3464	3316	67.95
2	Σ	2152	2060	10.21
3	Σ	605	579	0.64
4	Π	545	522	50.05
4	Π	545	522	50.05
5	Π	228	218	0.85
5	Π	228	218	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.328
C2	0.000	0.000	-1.117
Br3	0.000	0.000	0.688
H4	0.000	0.000	-3.396

	C1	C2	Br3	H4
C1		1.2109	3.0159	1.0673
C2	1.2109		1.8050	2.2782
Br3	3.0159	1.8050		4.0832
H4	1.0673	2.2782	4.0832

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: QCISD/6-311G*

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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