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	hartrees
Energy at 0K	-2649.111751
Energy at 298.15K	-2649.114162
HF Energy	-2648.630199
Nuclear repulsion energy	123.963035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3508	3508	91.05
2	Σ	2214	2214	20.18
3	Σ	620	620	0.73
4	Π	673	673	42.40
4	Π	673	673	42.40
5	Π	315	315	7.19
5	Π	315	315	7.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.310
C2	0.000	0.000	-1.111
Br3	0.000	0.000	0.683
H4	0.000	0.000	-3.371

	C1	C2	Br3	H4
C1		1.1990	2.9922	1.0615
C2	1.1990		1.7932	2.2605
Br3	2.9922	1.7932		4.0537
H4	1.0615	2.2605	4.0537

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP3/6-311+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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