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	hartrees
Energy at 0K	-2650.375243
Energy at 298.15K	-2650.377414
HF Energy	-2650.375243
Nuclear repulsion energy	123.386139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3416	3385	95.08
2	Σ	2113	2094	30.73
3	Σ	596	591	2.06
4	Π	574	569	47.03
4	Π	574	569	47.03
5	Π	267	265	3.57
5	Π	267	265	3.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.324
C2	0.000	0.000	-1.111
Br3	0.000	0.000	0.686
H4	0.000	0.000	-3.394

	C1	C2	Br3	H4
C1		1.2129	3.0095	1.0700
C2	1.2129		1.7966	2.2830
Br3	3.0095	1.7966		4.0795
H4	1.0700	2.2830	4.0795

Number	Element	Mulliken
1	C	-0.092
2	C	-0.125
3	Br	0.101
4	H	0.116

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: PBEPBE/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>	85.154
(<r²>)^1/2	9.228