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	hartrees
Energy at 0K	-2647.665429
Energy at 298.15K
HF Energy	-2647.583286
Nuclear repulsion energy	121.367594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3523	3523	75.55
2	Σ	2159	2159	10.02
3	Σ	563	563	0.27
4	Π	791	791	37.92
4	Π	791	791	37.92
5	Π	376	376	13.14
5	Π	376	376	13.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.357
C2	0.000	0.000	-1.141
Br3	0.000	0.000	0.697
H4	0.000	0.000	-3.421

	C1	C2	Br3	H4
C1		1.2165	3.0547	1.0637
C2	1.2165		1.8382	2.2802
Br3	3.0547	1.8382		4.1184
H4	1.0637	2.2802	4.1184

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP=FULLultrafine/6-31G

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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