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	hartrees
Energy at 0K	-2646.496830
Energy at 298.15K	-2646.499288
HF Energy	-2646.114841
Nuclear repulsion energy	123.105308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3498	3331	69.13
2	Σ	2190	2085	7.91
3	Σ	596	568	0.85
4	Π	657	625	42.73
4	Π	657	625	42.73
5	Π	358	341	5.45
5	Π	358	341	5.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.328
C2	0.000	0.000	-1.116
Br3	0.000	0.000	0.687
H4	0.000	0.000	-3.396

	C1	C2	Br3	H4
C1		1.2117	3.0150	1.0685
C2	1.2117		1.8033	2.2801
Br3	3.0150	1.8033		4.0834
H4	1.0685	2.2801	4.0834

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: QCISD/6-31G*

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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