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	hartrees
Energy at 0K	-2635.867391
Energy at 298.15K	-2635.870366
HF Energy	-2635.867391
Nuclear repulsion energy	122.550504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3680	3333	87.21
2	Σ	2404	2177	3.97
3	Σ	620	562	0.30
4	Π	1089	986	34.85
4	Π	1089	986	34.85
5	Π	488	442	25.37
5	Π	488	442	25.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.326
C2	0.000	0.000	-1.142
Br3	0.000	0.000	0.691
H4	0.000	0.000	-3.375

	C1	C2	Br3	H4
C1		1.1835	3.0168	1.0492
C2	1.1835		1.8333	2.2328
Br3	3.0168	1.8333		4.0661
H4	1.0492	2.2328	4.0661

Number	Element	Mulliken
1	C	-0.484
2	C	-0.333
3	Br	0.480
4	H	0.338

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>	85.817
(<r²>)^1/2	9.264