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	hartrees
Energy at 0K	-2648.612517
Energy at 298.15K	-2648.615099
HF Energy	-2648.612517
Nuclear repulsion energy	124.210103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3633	3286	77.11
2	Σ	2356	2131	12.48
3	Σ	637	576	0.27
4	Π	781	706	47.71
4	Π	781	706	47.71
5	Π	350	316	9.01
5	Π	350	316	9.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.299
C2	0.000	0.000	-1.117
Br3	0.000	0.000	0.681
H4	0.000	0.000	-3.355

	C1	C2	Br3	H4
C1		1.1819	2.9804	1.0556
C2	1.1819		1.7985	2.2375
Br3	2.9804	1.7985		4.0360
H4	1.0556	2.2375	4.0360

Number	Element	Mulliken
1	C	-0.203
2	C	-0.147
3	Br	0.064
4	H	0.286

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: HF/6-311G*

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>	84.149
(<r²>)^1/2	9.173