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	hartrees
Energy at 0K	-2649.162692
Energy at 298.15K	-2649.164784
HF Energy	-2648.664375
Nuclear repulsion energy	123.119680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3509	3352	77.21
2	Σ	2173	2076	13.48
3	Σ	590	564	0.68
4	Π	573	547	50.42
4	Π	573	547	50.42
5	Π	240	229	2.39
5	Π	240	229	2.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.325
C2	0.000	0.000	-1.120
Br3	0.000	0.000	0.687
H4	0.000	0.000	-3.387

	C1	C2	Br3	H4
C1		1.2054	3.0126	1.0622
C2	1.2054		1.8071	2.2676
Br3	3.0126	1.8071		4.0748
H4	1.0622	2.2676	4.0748

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: QCISD/TZVP

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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