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	hartrees
Energy at 0K	-2650.904323
Energy at 298.15K	-2650.906516
HF Energy	-2650.904323
Nuclear repulsion energy	122.595325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3408	3399	97.11
2	Σ	2105	2100	34.10
3	Σ	569	567	1.89
4	Π	580	579	54.42
4	Π	580	579	54.42
5	Π	279	279	5.58
5	Π	279	279	5.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.335
C2	0.000	0.000	-1.124
Br3	0.000	0.000	0.690
H4	0.000	0.000	-3.403

	C1	C2	Br3	H4
C1		1.2111	3.0256	1.0675
C2	1.2111		1.8145	2.2786
Br3	3.0256	1.8145		4.0931
H4	1.0675	2.2786	4.0931

Number	Element	Mulliken
1	C	0.028
2	C	-0.258
3	Br	0.054
4	H	0.175

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: BLYP/TZVP

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>	86.212
(<r²>)^1/2	9.285