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	hartrees
Energy at 0K	-2649.025394
Energy at 298.15K	-2649.027516
HF Energy	-2648.619914
Nuclear repulsion energy	122.592889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3489	3346	88.21
2	Σ	2070	1985	22.07
3	Σ	612	587	1.30
4	Π	537	515	47.68
4	Π	537	515	47.68
5	Π	262	252	2.04
5	Π	262	252	2.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.344
C2	0.000	0.000	-1.112
Br3	0.000	0.000	0.690
H4	0.000	0.000	-3.418

	C1	C2	Br3	H4
C1		1.2327	3.0345	1.0739
C2	1.2327		1.8018	2.3066
Br3	3.0345	1.8018		4.1084
H4	1.0739	2.3066	4.1084

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: MP2/aug-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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