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	hartrees
Energy at 0K	-2652.219035
Energy at 298.15K	-2652.221315
HF Energy	-2652.219035
Nuclear repulsion energy	123.711598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3429	3377	90.18
2	Σ	2114	2082	37.95
3	Σ	589	580	1.94
4	Π	601	591	44.40
4	Π	601	591	44.40
5	Π	298	294	5.98
5	Π	298	294	5.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.317
C2	0.000	0.000	-1.109
Br3	0.000	0.000	0.684
H4	0.000	0.000	-3.382

	C1	C2	Br3	H4
C1		1.2078	3.0009	1.0651
C2	1.2078		1.7931	2.2729
Br3	3.0009	1.7931		4.0660
H4	1.0651	2.2729	4.0660

Number	Element	Mulliken
1	C	-0.894
2	C	0.370
3	Br	0.185
4	H	0.339

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: B97D3/aug-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>	84.898
(<r²>)^1/2	9.214