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	hartrees
Energy at 0K	-2650.884209
Energy at 298.15K	-2650.886574
HF Energy	-2650.884209
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3499	3349	94.84
2	Σ	2219	2124	27.57
3	Σ	620	594	1.38
4	Π	620	593	46.09
4	Π	620	593	46.09
5	Π	316	303	8.22
5	Π	316	303	8.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.319
C2	0.000	0.000	-1.111
Br3	0.000	0.000	0.685
H4	0.000	0.000	-3.390

	C1	C2	Br3	H4
C1		1.2079	3.0044	1.0701
C2	1.2079		1.7965	2.2781
Br3	3.0044	1.7965		4.0746
H4	1.0701	2.2781	4.0746

Number	Element	Mulliken
1	C	0.583
2	C	-0.529
3	Br	0.381
4	H	-0.435

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: wB97X-D/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>	85.068
(<r²>)^1/2	9.223