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	hartrees
Energy at 0K	-2649.673875
Energy at 298.15K	-2649.676327
HF Energy	-2649.673875
Nuclear repulsion energy	123.670501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3448	3381	75.40
2	Σ	2143	2101	27.61
3	Σ	588	577	2.44
4	Π	638	626	41.51
4	Π	638	626	41.51
5	Π	366	359	6.08
5	Π	366	359	6.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.320
C2	0.000	0.000	-1.105
Br3	0.000	0.000	0.684
H4	0.000	0.000	-3.390

	C1	C2	Br3	H4
C1		1.2151	3.0046	1.0695
C2	1.2151		1.7894	2.2847
Br3	3.0046	1.7894		4.0741
H4	1.0695	2.2847	4.0741

Number	Element	Mulliken
1	C	-0.269
2	C	0.128
3	Br	-0.061
4	H	0.202

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B97D3/6-31G*

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>	84.473
(<r²>)^1/2	9.191