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	hartrees
Energy at 0K	-2650.348058
Energy at 298.15K	-2650.350300
HF Energy	-2650.215650
Nuclear repulsion energy	123.473169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3497	3497	90.20
2	Σ	2139	2139	19.37
3	Σ	604	604	1.22
4	Π	618	618	45.57
4	Π	618	618	45.57
5	Π	273	273	3.89
5	Π	273	273	3.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.321
C2	0.000	0.000	-1.113
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.382

	C1	C2	Br3	H4
C1		1.2072	3.0059	1.0619
C2	1.2072		1.7987	2.2691
Br3	3.0059	1.7987		4.0678
H4	1.0619	2.2691	4.0678

Number	Element	Mulliken
1	C	-0.079
2	C	-0.131
3	Br	0.085
4	H	0.126

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B2PLYP/6-311G**

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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<r²>	85.092
(<r²>)^1/2	9.225