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	hartrees
Energy at 0K	-2649.301462
Energy at 298.15K	-2649.303790
HF Energy	-2648.718556
Nuclear repulsion energy	123.535861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3459	3344
2	Σ	2118	2048
3	Σ	604	584
4	Π	628	607
4	Π	628	607
5	Π	301	291
5	Π	301	291

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.321
C2	0.000	0.000	-1.110
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.385

	C1	C2	Br3	H4
C1		1.2115	3.0063	1.0633
C2	1.2115		1.7948	2.2748
Br3	3.0063	1.7948		4.0697
H4	1.0633	2.2748	4.0697

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: QCISD(T)/aug-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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