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	hartrees
Energy at 0K	-2650.833185
Energy at 298.15K	-2650.835442
HF Energy	-2650.833185
Nuclear repulsion energy	124.017633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3474	3344	80.08
2	Σ	2182	2101	26.35
3	Σ	612	589	1.75
4	Π	600	578	50.35
4	Π	600	578	50.35
5	Π	288	277	4.34
5	Π	288	277	4.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.310
C2	0.000	0.000	-1.108
Br3	0.000	0.000	0.682
H4	0.000	0.000	-3.375

	C1	C2	Br3	H4
C1		1.2023	2.9922	1.0651
C2	1.2023		1.7899	2.2674
Br3	2.9922	1.7899		4.0572
H4	1.0651	2.2674	4.0572

Number	Element	Mulliken
1	C	-0.218
2	C	-0.128
3	Br	0.093
4	H	0.253

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B3PW91/6-311G*

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>	84.319
(<r²>)^1/2	9.183