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	hartrees
Energy at 0K	-90.048754
Energy at 298.15K	-90.051123
HF Energy	-90.048754
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3514	3514	82.96
2	Σ	2190	2190	19.86
3	Σ	562	562	0.75
4	Π	702	702	64.03
4	Π	702	702	64.03
5	Π	307	307	13.04
5	Π	307	307	13.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.353
C2	0.000	0.000	-1.137
Br3	0.000	0.000	0.696
H4	0.000	0.000	-3.419

	C1	C2	Br3	H4
C1		1.2161	3.0487	1.0664
C2	1.2161		1.8326	2.2825
Br3	3.0487	1.8326		4.1151
H4	1.0664	2.2825	4.1151

Number	Element	Mulliken
1	C	-0.236
2	C	-0.183
3	Br	0.144
4	H	0.276

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: wB97X-D/SDD

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>	71.275
(<r²>)^1/2	8.442