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	hartrees
Energy at 0K	-150.672800
Energy at 298.15K
HF Energy	-150.672800
Nuclear repulsion energy	32.978602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	4004	3615	66.64	82.32	0.14	0.24
2	A'	1730	1562	131.89	6.57	0.68	0.81
3	A'	623	562	432.31	2.59	0.21	0.35
4	A'	514	464	69.29	0.15	0.06	0.11
5	A"	4159	3755	193.95	38.03	0.75	0.86
6	A"	738	666	26.57	6.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.045	-0.722	0.000
O2	0.045	0.981	0.000
H3	-0.360	-1.037	0.799
H4	-0.360	-1.037	-0.799

	O1	O2	H3	H4
O1		1.7024	0.9494	0.9494
O2	1.7024		2.2079	2.2079
H3	0.9494	2.2079		1.5973
H4	0.9494	2.2079	1.5973

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	109.435		O2	O1	H4	109.435
H3	O1	H4	114.542

All results from a given calculation for H₂OO (water oxide)

using model chemistry: HF/6-31G

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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Number	Element	Mulliken
1	O	-0.702
2	O	-0.221
3	H	0.462
4	H	0.462

	x	y	z	Total
	-2.054	-3.490	0.000	4.050
CHELPG
AIM
ESP

	x	y	z
x	0.473	0.197	0.000
y	0.197	2.018	0.000
z	0.000	0.000	0.967

<r²>	22.014
(<r²>)^1/2	4.692

All results from a given calculation for H2OO (water oxide)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for H₂OO (water oxide)