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	hartrees
Energy at 0K	-2649.019972
Energy at 298.15K	-2649.022284
HF Energy	-2648.616181
Nuclear repulsion energy	122.454782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3484	3343	80.45
2	Σ	2159	2071	11.81
3	Σ	606	582	0.72
4	Π	630	604	35.53
4	Π	630	604	35.53
5	Π	295	283	4.38
5	Π	295	283	4.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.342
C2	0.000	0.000	-1.119
Br3	0.000	0.000	0.691
H4	0.000	0.000	-3.419

	C1	C2	Br3	H4
C1		1.2229	3.0328	1.0768
C2	1.2229		1.8099	2.2997
Br3	3.0328	1.8099		4.1096
H4	1.0768	2.2997	4.1096

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: QCISD/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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