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	hartrees
Energy at 0K	-2649.456952
Energy at 298.15K	-2649.452633
HF Energy	-2646.202435
Nuclear repulsion energy	124.583928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3654	3654	86.02
2	Σ	2387	2387	11.25
3	Σ	647	647	0.47
4	Π	842	842	39.87
4	Π	842	842	39.87
5	Π	404	404	8.98
5	Π	404	404	8.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.295
C2	0.000	0.000	-1.108
Br3	0.000	0.000	0.679
H4	0.000	0.000	-3.355

	C1	C2	Br3	H4
C1		1.1872	2.9741	1.0596
C2	1.1872		1.7869	2.2468
Br3	2.9741	1.7869		4.0337
H4	1.0596	2.2468	4.0337

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CBS-Q

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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