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	hartrees
Energy at 0K	-2651.267982
Energy at 298.15K	-2651.270413
HF Energy	-2651.267982
Nuclear repulsion energy	124.583774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3496	3346	95.78
2	Σ	2200	2105	27.89
3	Σ	620	593	1.54
4	Π	666	637	43.97
4	Π	666	637	43.97
5	Π	325	311	7.20
5	Π	325	311	7.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.299
C2	0.000	0.000	-1.103
Br3	0.000	0.000	0.679
H4	0.000	0.000	-3.360

	C1	C2	Br3	H4
C1		1.1969	2.9786	1.0602
C2	1.1969		1.7817	2.2571
Br3	2.9786	1.7817		4.0388
H4	1.0602	2.2571	4.0388

Number	Element	Mulliken
1	C	-0.120
2	C	-0.117
3	Br	0.065
4	H	0.171

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B1B95/cc-pVTZ

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>	83.770
(<r²>)^1/2	9.153