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	hartrees
Energy at 0K	-2650.472750
Energy at 298.15K	-2650.475182
HF Energy	-2650.472750
Nuclear repulsion energy	124.548115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3476	3476	102.76
2	Σ	2192	2192	31.48
3	Σ	623	623	1.56
4	Π	667	667	45.28
4	Π	667	667	45.28
5	Π	325	325	7.80
5	Π	325	325	7.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.300
C2	0.000	0.000	-1.102
Br3	0.000	0.000	0.679
H4	0.000	0.000	-3.365

	C1	C2	Br3	H4
C1		1.1989	2.9798	1.0641
C2	1.1989		1.7810	2.2630
Br3	2.9798	1.7810		4.0439
H4	1.0641	2.2630	4.0439

Number	Element	Mulliken
1	C	-0.082
2	C	-0.224
3	Br	0.098
4	H	0.208

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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>	83.977
(<r²>)^1/2	9.164