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	hartrees
Energy at 0K	-2650.982435
Energy at 298.15K	-2650.984821
HF Energy	-2650.982435
Nuclear repulsion energy	123.804232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3474	3358	97.04
2	Σ	2178	2105	27.04
3	Σ	600	580	1.31
4	Π	655	633	44.84
4	Π	655	633	44.84
5	Π	315	305	6.92
5	Π	315	305	6.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.312
C2	0.000	0.000	-1.113
Br3	0.000	0.000	0.684
H4	0.000	0.000	-3.373

	C1	C2	Br3	H4
C1		1.1988	2.9955	1.0610
C2	1.1988		1.7967	2.2598
Br3	2.9955	1.7967		4.0565
H4	1.0610	2.2598	4.0565

Number	Element	Mulliken
1	C	-0.103
2	C	-0.134
3	Br	0.078
4	H	0.160

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B3LYP/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>	84.735
(<r²>)^1/2	9.205