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	hartrees
Energy at 0K	-2649.014721
Energy at 298.15K	-2649.017012
HF Energy	-2648.615216
Nuclear repulsion energy	122.871821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3509	3335	90.92
2	Σ	2093	1989	16.26
3	Σ	619	588	1.38
4	Π	608	578	36.67
4	Π	608	578	36.67
5	Π	294	280	3.64
5	Π	294	280	3.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.339
C2	0.000	0.000	-1.109
Br3	0.000	0.000	0.689
H4	0.000	0.000	-3.413

	C1	C2	Br3	H4
C1		1.2300	3.0274	1.0743
C2	1.2300		1.7974	2.3043
Br3	3.0274	1.7974		4.1017
H4	1.0743	2.3043	4.1017

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2=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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