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	hartrees
Energy at 0K	-25.148592
Energy at 298.15K	-25.150874
HF Energy	-25.148592
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3493	3493	69.42
2	Σ	2169	2169	14.92
3	Σ	561	561	0.31
4	Π	719	719	75.85
4	Π	719	719	75.85
5	Π	266	266	6.44
5	Π	266	266	6.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.391
C2	0.000	0.000	-1.144
Br3	0.000	0.000	0.705
H4	0.000	0.000	-3.462

	C1	C2	Br3	H4
C1		1.2469	3.0956	1.0713
C2	1.2469		1.8487	2.3182
Br3	3.0956	1.8487		4.1669
H4	1.0713	2.3182	4.1669

Number	Element	Mulliken
1	C	0.019
2	C	-0.637
3	Br	0.230
4	H	0.387

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: wB97X-D/CEP-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>	58.806
(<r²>)^1/2	7.668