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	hartrees
Energy at 0K	-2649.047625
Energy at 298.15K	-2649.049863
HF Energy	-2648.615393
Nuclear repulsion energy	122.323556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3471	3328
2	Σ	2117	2030
3	Σ	602	577
4	Π	595	571
4	Π	595	571
5	Π	283	271
5	Π	283	271

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.346
C2	0.000	0.000	-1.118
Br3	0.000	0.000	0.692
H4	0.000	0.000	-3.424

	C1	C2	Br3	H4
C1		1.2282	3.0379	1.0775
C2	1.2282		1.8097	2.3056
Br3	3.0379	1.8097		4.1153
H4	1.0775	2.3056	4.1153

All results from a given calculation for HCCBr (bromoacetylene)

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

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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