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	hartrees
Energy at 0K	-2650.387587
Energy at 298.15K	-2650.389871
HF Energy	-2650.387587
Nuclear repulsion energy	123.700066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3397	3369	98.11
2	Σ	2107	2090	37.84
3	Σ	600	595	1.98
4	Π	597	592	46.46
4	Π	597	592	46.46
5	Π	300	298	5.93
5	Π	300	298	5.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.318
C2	0.000	0.000	-1.107
Br3	0.000	0.000	0.684
H4	0.000	0.000	-3.388

	C1	C2	Br3	H4
C1		1.2109	3.0021	1.0701
C2	1.2109		1.7911	2.2810
Br3	3.0021	1.7911		4.0721
H4	1.0701	2.2810	4.0721

Number	Element	Mulliken
1	C	-0.120
2	C	-0.185
3	Br	0.099
4	H	0.206

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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>	85.057
(<r²>)^1/2	9.223