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	hartrees
Energy at 0K	-2649.042915
Energy at 298.15K	-2649.045122
HF Energy	-2648.621254
Nuclear repulsion energy	122.328128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3472	3364	79.22
2	Σ	2148	2081	16.47
3	Σ	603	584	0.70
4	Π	570	553	44.26
4	Π	570	553	44.26
5	Π	280	271	3.66
5	Π	280	271	3.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.344
C2	0.000	0.000	-1.121
Br3	0.000	0.000	0.692
H4	0.000	0.000	-3.419

	C1	C2	Br3	H4
C1		1.2233	3.0358	1.0752
C2	1.2233		1.8126	2.2984
Br3	3.0358	1.8126		4.1110
H4	1.0752	2.2984	4.1110

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: QCISD/aug-cc-pVDZ

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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