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	hartrees
Energy at 0K	-2648.484971
Energy at 298.15K	-2648.487447
HF Energy	-2648.484971
Nuclear repulsion energy	125.325442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3520	3397	93.84
2	Σ	2193	2117	21.23
3	Σ	638	616	1.47
4	Π	646	624	44.97
4	Π	646	624	44.97
5	Π	353	341	4.49
5	Π	353	341	4.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.292
C2	0.000	0.000	-1.087
Br3	0.000	0.000	0.675
H4	0.000	0.000	-3.354

	C1	C2	Br3	H4
C1		1.2044	2.9666	1.0623
C2	1.2044		1.7622	2.2668
Br3	2.9666	1.7622		4.0290
H4	1.0623	2.2668	4.0290

Number	Element	Mulliken
1	C	-0.505
2	C	0.058
3	Br	0.216
4	H	0.232

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: TPSSh/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>	82.833
(<r²>)^1/2	9.101