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	hartrees
Energy at 0K	-2647.918368
Energy at 298.15K	-2647.920834
HF Energy	-2647.918368
Nuclear repulsion energy	123.713203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3432	3375	87.02
2	Σ	2138	2102	26.39
3	Σ	604	594	2.38
4	Π	636	625	41.55
4	Π	636	625	41.55
5	Π	369	363	6.61
5	Π	369	363	6.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.321
C2	0.000	0.000	-1.103
Br3	0.000	0.000	0.684
H4	0.000	0.000	-3.394

	C1	C2	Br3	H4
C1		1.2183	3.0047	1.0734
C2	1.2183		1.7864	2.2917
Br3	3.0047	1.7864		4.0781
H4	1.0734	2.2917	4.0781

Number	Element	Mulliken
1	C	-0.281
2	C	0.123
3	Br	-0.046
4	H	0.204

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: PBEPBEultrafine/6-31G*

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>	84.561
(<r²>)^1/2	9.196