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	hartrees
Energy at 0K	-2638.128058
Energy at 298.15K	-2638.130942
HF Energy	-2638.128058
Nuclear repulsion energy	121.976576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3579	3431	85.51
2	Σ	2285	2190	13.35
3	Σ	588	564	0.26
4	Π	969	929	30.67
4	Π	969	929	30.67
5	Π	468	449	18.76
5	Π	468	449	18.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.341
C2	0.000	0.000	-1.141
Br3	0.000	0.000	0.694
H4	0.000	0.000	-3.401

	C1	C2	Br3	H4
C1		1.1998	3.0348	1.0604
C2	1.1998		1.8350	2.2602
Br3	3.0348	1.8350		4.0952
H4	1.0604	2.2602	4.0952

Number	Element	Mulliken
1	C	-0.410
2	C	-0.319
3	Br	0.454
4	H	0.274

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: M06-2X/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>	86.483
(<r²>)^1/2	9.300