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	hartrees
Energy at 0K	-2650.983607
Energy at 298.15K	-2650.986003
HF Energy	-2650.983607
Nuclear repulsion energy	123.843136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3473	3360	99.27
2	Σ	2174	2103	31.34
3	Σ	600	581	1.34
4	Π	660	639	42.91
4	Π	660	639	42.91
5	Π	317	306	8.06
5	Π	317	306	8.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.311
C2	0.000	0.000	-1.113
Br3	0.000	0.000	0.683
H4	0.000	0.000	-3.372

	C1	C2	Br3	H4
C1		1.1988	2.9947	1.0611
C2	1.1988		1.7958	2.2600
Br3	2.9947	1.7958		4.0558
H4	1.0611	2.2600	4.0558

Number	Element	Mulliken
1	C	-1.024
2	C	0.368
3	Br	0.158
4	H	0.498

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B3LYP/aug-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>	84.815
(<r²>)^1/2	9.210