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	hartrees
Energy at 0K	-2650.929885
Energy at 298.15K	-2650.932292
HF Energy	-2650.929885
Nuclear repulsion energy	124.226184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3476	3343	98.61
2	Σ	2182	2098	28.69
3	Σ	612	589	1.53
4	Π	656	631	45.19
4	Π	656	631	45.19
5	Π	320	308	7.15
5	Π	320	308	7.15

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	-3.369

	C1	C2	Br3	H4
C1		1.1999	2.9870	1.0629
C2	1.1999		1.7871	2.2628
Br3	2.9870	1.7871		4.0499
H4	1.0629	2.2628	4.0499

Number	Element	Mulliken
1	C	-0.095
2	C	-0.110
3	Br	0.062
4	H	0.144

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B3PW91/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>	84.173
(<r²>)^1/2	9.175