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	hartrees
Energy at 0K	-2650.879934
Energy at 298.15K	-2650.882269
HF Energy	-2650.879934
Nuclear repulsion energy	123.118479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3484	3379	101.06
2	Σ	2184	2119	24.56
3	Σ	603	585	1.59
4	Π	643	623	35.63
4	Π	643	623	35.63
5	Π	300	291	4.93
5	Π	300	291	4.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.327
C2	0.000	0.000	-1.115
Br3	0.000	0.000	0.687
H4	0.000	0.000	-3.399

	C1	C2	Br3	H4
C1		1.2119	3.0145	1.0720
C2	1.2119		1.8026	2.2839
Br3	3.0145	1.8026		4.0864
H4	1.0720	2.2839	4.0864

Number	Element	Mulliken
1	C	-0.091
2	C	0.064
3	Br	0.031
4	H	-0.004

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B3LYP/cc-pVDZ

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>	85.294
(<r²>)^1/2	9.235