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	hartrees
Energy at 0K	-2649.361293
Energy at 298.15K	-2649.363708
HF Energy	-2648.718328
Nuclear repulsion energy	123.978949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3491	3340
2	Σ	2144	2051
3	Σ	610	584
4	Π	651	623
4	Π	651	623
5	Π	327	312
5	Π	327	312

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.313
C2	0.000	0.000	-1.106
Br3	0.000	0.000	0.682
H4	0.000	0.000	-3.370

	C1	C2	Br3	H4
C1		1.2070	2.9958	1.0572
C2	1.2070		1.7887	2.2642
Br3	2.9958	1.7887		4.0529
H4	1.0572	2.2642	4.0529

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

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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