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	hartrees
Energy at 0K	-2646.511660
Energy at 298.15K	-2646.514029
HF Energy	-2646.114054
Nuclear repulsion energy	122.861226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3478	3336
2	Σ	2148	2061
3	Σ	589	565
4	Π	610	585
4	Π	610	585
5	Π	342	328
5	Π	342	328

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.334
C2	0.000	0.000	-1.117
Br3	0.000	0.000	0.689
H4	0.000	0.000	-3.404

	C1	C2	Br3	H4
C1		1.2171	3.0223	1.0699
C2	1.2171		1.8052	2.2870
Br3	3.0223	1.8052		4.0922
H4	1.0699	2.2870	4.0922

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: QCISD(T)/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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