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	hartrees
Energy at 0K	-2636.387723
Energy at 298.15K	-2636.389967
HF Energy	-2636.074502
Nuclear repulsion energy	122.261609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3489	3319	68.01
2	Σ	2098	1996	7.87
3	Σ	596	567	1.00
4	Π	627	596	51.88
4	Π	627	596	51.88
5	Π	276	263	2.43
5	Π	276	263	2.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.346
C2	0.000	0.000	-1.124
Br3	0.000	0.000	0.692
H4	0.000	0.000	-3.410

	C1	C2	Br3	H4
C1		1.2222	3.0378	1.0641
C2	1.2222		1.8156	2.2863
Br3	3.0378	1.8156		4.1019
H4	1.0641	2.2863	4.1019

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2/3-21G*

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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