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	hartrees
Energy at 0K	-2649.543541
Energy at 298.15K	-2649.547490
HF Energy	-2649.543541
Nuclear repulsion energy	92.427510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3643	69.47
2	A'	1159	1151	44.20
3	A'	622	617	9.08

Atom	x (Å)	y (Å)
H1	-0.933	1.672
O2	0.022	1.470
Br3	0.022	-0.384

	H1	O2	Br3
H1		0.9759	2.2669
O2	0.9759		1.8540
Br3	2.2669	1.8540

Number	Element	Mulliken
1	H	0.222
2	O	-0.320
3	Br	0.098

All results from a given calculation for HOBr (Hypobromous acid)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.442	0.017	0.000	1.442
CHELPG
AIM
ESP

	x	y	z
x	2.900	-0.203	0.000
y	-0.203	4.608	0.000
z	0.000	0.000	2.578

<r²>	40.633
(<r²>)^1/2	6.374