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	hartrees
Energy at 0K	-2649.854004
Energy at 298.15K	-2649.856375
HF Energy	-2649.854004
Nuclear repulsion energy	124.942680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3474	3474	88.86
2	Σ	2148	2148	23.78
3	Σ	618	618	1.78
4	Π	595	595	44.46
4	Π	595	595	44.46
5	Π	337	337	3.32
5	Π	337	337	3.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.300
C2	0.000	0.000	-1.089
Br3	0.000	0.000	0.677
H4	0.000	0.000	-3.365

	C1	C2	Br3	H4
C1		1.2104	2.9768	1.0651
C2	1.2104		1.7663	2.2755
Br3	2.9768	1.7663		4.0418
H4	1.0651	2.2755	4.0418

Number	Element	Mulliken
1	C	-0.502
2	C	0.106
3	Br	0.189
4	H	0.206

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B97D3/6-31G(2df,p)

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>	83.225
(<r²>)^1/2	9.123