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	hartrees
Energy at 0K	-2649.595167
Energy at 298.15K	-2649.597493
HF Energy	-2648.629145
Nuclear repulsion energy	123.695404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3471	3471
2	Σ	2123	2123
3	Σ	608	608
4	Π	631	631
4	Π	631	631
5	Π	299	299
5	Π	299	299

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.318
C2	0.000	0.000	-1.109
Br3	0.000	0.000	0.684
H4	0.000	0.000	-3.381

	C1	C2	Br3	H4
C1		1.2088	3.0018	1.0632
C2	1.2088		1.7931	2.2720
Br3	3.0018	1.7931		4.0650
H4	1.0632	2.2720	4.0650

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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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