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	hartrees
Energy at 0K	-2647.575389
Energy at 298.15K	-2647.577667
HF Energy	-2647.575389
Nuclear repulsion energy	124.170990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3421	3383	123.35
2	Σ	2147	2123	30.69
3	Σ	624	618	2.58
4	Π	586	579	38.93
4	Π	586	579	38.93
5	Π	298	295	4.65
5	Π	298	295	4.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.314
C2	0.000	0.000	-1.095
Br3	0.000	0.000	0.681
H4	0.000	0.000	-3.395

	C1	C2	Br3	H4
C1		1.2188	2.9948	1.0811
C2	1.2188		1.7760	2.2999
Br3	2.9948	1.7760		4.0759
H4	1.0811	2.2999	4.0759

Number	Element	Mulliken
1	C	-0.153
2	C	0.063
3	Br	0.049
4	H	0.042

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: LSDA/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>	84.266
(<r²>)^1/2	9.180