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	hartrees
Energy at 0K	-151.389545
Energy at 298.15K
HF Energy	-151.389545
Nuclear repulsion energy	35.439602

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'	3546	3506	37.15	138.27	0.09	0.17
2	A'	1551	1534	79.22	6.66	0.62	0.77
3	A'	911	900	67.34	10.38	0.28	0.44
4	A'	644	637	74.45	2.59	0.75	0.85
5	A"	3641	3600	157.30	34.61	0.75	0.86
6	A"	823	814	0.14	4.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.062	-0.659	0.000
O2	0.062	0.870	0.000
H3	-0.495	-0.846	0.784
H4	-0.495	-0.846	-0.784

	O1	O2	H3	H4
O1		1.5285	0.9799	0.9799
O2	1.5285		1.9669	1.9669
H3	0.9799	1.9669		1.5689
H4	0.9799	1.9669	1.5689

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.015		O2	O1	H4	101.015
H3	O1	H4	106.367

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

using model chemistry: PBEPBEultrafine/aug-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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Number	Element	Mulliken
1	O	0.117
2	O	-0.583
3	H	0.233
4	H	0.233

	x	y	z	Total
	-1.969	-4.351	0.000	4.776
CHELPG
AIM
ESP

	x	y	z
x	2.281	0.169	0.000
y	0.169	3.214	0.000
z	0.000	0.000	2.405

<r²>	20.006
(<r²>)^1/2	4.473

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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