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	hartrees
Energy at 0K	-2636.077519
Energy at 298.15K	-2636.080287
HF Energy	-2636.077519
Nuclear repulsion energy	124.033363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3667	3310	91.87
2	Σ	2379	2148	6.87
3	Σ	636	574	0.07
4	Π	941	850	57.51
4	Π	941	850	57.51
5	Π	397	358	12.73
5	Π	397	358	12.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.304
C2	0.000	0.000	-1.117
Br3	0.000	0.000	0.682
H4	0.000	0.000	-3.354

	C1	C2	Br3	H4
C1		1.1867	2.9866	1.0503
C2	1.1867		1.7999	2.2370
Br3	2.9866	1.7999		4.0369
H4	1.0503	2.2370	4.0369

Number	Element	Mulliken
1	C	-0.290
2	C	-0.139
3	Br	0.080
4	H	0.349

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: HF/3-21G*

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>	84.207
(<r²>)^1/2	9.176