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	hartrees
Energy at 0K	-2650.870550
Energy at 298.15K	-2650.872914
HF Energy	-2650.870550
Nuclear repulsion energy	124.101163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3471	3361	94.36
2	Σ	2163	2095	29.40
3	Σ	607	588	1.52
4	Π	639	619	46.03
4	Π	639	619	46.03
5	Π	311	301	5.91
5	Π	311	301	5.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.309
C2	0.000	0.000	-1.107
Br3	0.000	0.000	0.682
H4	0.000	0.000	-3.372

	C1	C2	Br3	H4
C1		1.2023	2.9906	1.0627
C2	1.2023		1.7884	2.2650
Br3	2.9906	1.7884		4.0533
H4	1.0627	2.2650	4.0533

Number	Element	Mulliken
1	C	-0.072
2	C	-0.106
3	Br	0.050
4	H	0.128

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: TPSSh/cc-pVTZ

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>	84.324
(<r²>)^1/2	9.183