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	hartrees
Energy at 0K	-2651.024289
Energy at 298.15K	-2651.026633
HF Energy	-2651.024289
Nuclear repulsion energy	123.823357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3509	3362	102.69
2	Σ	2199	2108	32.98
3	Σ	621	595	1.76
4	Π	612	586	46.74
4	Π	612	586	46.74
5	Π	311	298	6.75
5	Π	311	298	6.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.316
C2	0.000	0.000	-1.106
Br3	0.000	0.000	0.683
H4	0.000	0.000	-3.385

	C1	C2	Br3	H4
C1		1.2096	2.9990	1.0690
C2	1.2096		1.7894	2.2786
Br3	2.9990	1.7894		4.0680
H4	1.0690	2.2786	4.0680

Number	Element	Mulliken
1	C	0.570
2	C	-0.499
3	Br	0.375
4	H	-0.445

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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>	84.780
(<r²>)^1/2	9.208