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	hartrees
Energy at 0K	-2647.903932
Energy at 298.15K	-2647.906641
HF Energy	-2647.766586
Nuclear repulsion energy	123.789894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3514	3342	94.69
2	Σ	2155	2049	26.37
3	Σ	608	578	1.65
4	Π	694	660	50.20
4	Π	694	660	50.20
5	Π	461	439	13.37
5	Π	461	439	13.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.318
C2	0.000	0.000	-1.105
Br3	0.000	0.000	0.683
H4	0.000	0.000	-3.381

	C1	C2	Br3	H4
C1		1.2127	3.0016	1.0634
C2	1.2127		1.7889	2.2760
Br3	3.0016	1.7889		4.0649
H4	1.0634	2.2760	4.0649

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP=FULL/6-31+G**

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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