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	hartrees
Energy at 0K	-2646.531597
Energy at 298.15K	-2646.534123
HF Energy	-2646.115200
Nuclear repulsion energy	123.396690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3504	3328	69.54
2	Σ	2205	2095	8.13
3	Σ	601	571	0.85
4	Π	690	655	41.71
4	Π	690	655	41.71
5	Π	373	354	6.64
5	Π	373	354	6.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.322
C2	0.000	0.000	-1.113
Br3	0.000	0.000	0.686
H4	0.000	0.000	-3.390

	C1	C2	Br3	H4
C1		1.2092	3.0078	1.0679
C2	1.2092		1.7987	2.2771
Br3	3.0078	1.7987		4.0757
H4	1.0679	2.2771	4.0757

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: CCSD=FULL/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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