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	hartrees
Energy at 0K	-2650.877885
Energy at 298.15K	-2650.880257
HF Energy	-2650.877885
Nuclear repulsion energy	124.009663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3483	3359	103.72
2	Σ	2187	2109	30.95
3	Σ	604	583	1.91
4	Π	650	627	51.32
4	Π	650	627	51.32
5	Π	311	300	8.46
5	Π	311	300	8.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.310
C2	0.000	0.000	-1.108
Br3	0.000	0.000	0.682
H4	0.000	0.000	-3.373

	C1	C2	Br3	H4
C1		1.2011	2.9919	1.0637
C2	1.2011		1.7908	2.2648
Br3	2.9919	1.7908		4.0557
H4	1.0637	2.2648	4.0557

Number	Element	Mulliken
1	C	0.014
2	C	-0.231
3	Br	0.035
4	H	0.182

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B3PW91/TZVP

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>	84.420
(<r²>)^1/2	9.188