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	hartrees
Energy at 0K	-2637.785296
Energy at 298.15K	-2637.787790
HF Energy	-2637.674312
Nuclear repulsion energy	123.083324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3512	3512	80.10
2	Σ	2169	2169	12.14
3	Σ	604	604	0.86
4	Π	729	729	49.41
4	Π	729	729	49.41
5	Π	338	338	7.08
5	Π	338	338	7.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.328
C2	0.000	0.000	-1.117
Br3	0.000	0.000	0.688
H4	0.000	0.000	-3.389

	C1	C2	Br3	H4
C1		1.2110	3.0159	1.0605
C2	1.2110		1.8049	2.2715
Br3	3.0159	1.8049		4.0764
H4	1.0605	2.2715	4.0764

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP=FULL/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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