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	hartrees
Energy at 0K	-2638.293824
Energy at 298.15K	-2638.296412
HF Energy	-2638.293824
Nuclear repulsion energy	123.829255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3505	3362	90.12
2	Σ	2212	2122	19.04
3	Σ	619	594	1.25
4	Π	770	738	52.16
4	Π	770	738	52.16
5	Π	362	347	10.13
5	Π	362	347	10.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.315
C2	0.000	0.000	-1.108
Br3	0.000	0.000	0.683
H4	0.000	0.000	-3.378

	C1	C2	Br3	H4
C1		1.2068	2.9983	1.0626
C2	1.2068		1.7915	2.2694
Br3	2.9983	1.7915		4.0609
H4	1.0626	2.2694	4.0609

Number	Element	Mulliken
1	C	-0.279
2	C	-0.066
3	Br	0.056
4	H	0.289

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B3PW91/3-21G*

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>	84.357
(<r²>)^1/2	9.185