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	hartrees
Energy at 0K	-2638.313765
Energy at 298.15K	-2638.316228
HF Energy	-2638.313765
Nuclear repulsion energy	122.587587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3424	3402	80.71
2	Σ	2137	2123	21.06
3	Σ	589	585	1.30
4	Π	698	693	45.66
4	Π	698	693	45.66
5	Π	340	338	7.50
5	Π	340	338	7.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.337
C2	0.000	0.000	-1.122
Br3	0.000	0.000	0.690
H4	0.000	0.000	-3.405

	C1	C2	Br3	H4
C1		1.2155	3.0277	1.0675
C2	1.2155		1.8122	2.2830
Br3	3.0277	1.8122		4.0952
H4	1.0675	2.2830	4.0952

Number	Element	Mulliken
1	C	-0.239
2	C	-0.024
3	Br	0.041
4	H	0.223

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: BLYP/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>	85.745
(<r²>)^1/2	9.260