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	hartrees
Energy at 0K	-2651.022952
Energy at 298.15K	-2651.025319
HF Energy	-2651.022952
Nuclear repulsion energy	124.233905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3503	3351	97.54
2	Σ	2199	2104	26.13
3	Σ	618	591	1.68
4	Π	656	627	45.57
4	Π	656	627	45.57
5	Π	304	291	6.42
5	Π	304	291	6.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.306
C2	0.000	0.000	-1.106
Br3	0.000	0.000	0.681
H4	0.000	0.000	-3.368

	C1	C2	Br3	H4
C1		1.2000	2.9870	1.0624
C2	1.2000		1.7869	2.2624
Br3	2.9870	1.7869		4.0493
H4	1.0624	2.2624	4.0493

Number	Element	Mulliken
1	C	-0.093
2	C	-0.123
3	Br	0.095
4	H	0.120

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: mPW1PW91/6-311G**

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>	84.093
(<r²>)^1/2	9.170