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	hartrees
Energy at 0K	-151.539408
Energy at 298.15K
HF Energy	-151.539408
Nuclear repulsion energy	35.451402

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'	3657	3530	45.21	101.05	0.06	0.12
2	A'	1608	1552	83.74	3.86	0.67	0.80
3	A'	911	879	84.23	6.18	0.29	0.44
4	A'	689	665	88.30	1.57	0.18	0.31
5	A"	3752	3621	162.47	28.37	0.75	0.86
6	A"	866	836	0.02	2.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.061	-0.660	0.000
O2	0.061	0.873	0.000
H3	-0.486	-0.850	0.781
H4	-0.486	-0.850	-0.781

	O1	O2	H3	H4
O1		1.5326	0.9717	0.9717
O2	1.5326		1.9687	1.9687
H3	0.9717	1.9687		1.5614
H4	0.9717	1.9687	1.5614

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.283		O2	O1	H4	101.283
H3	O1	H4	106.921

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

using model chemistry: TPSSh/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	0.091
2	O	-0.562
3	H	0.235
4	H	0.235

	x	y	z	Total
	-1.962	-4.234	0.000	4.667
CHELPG
AIM
ESP

	x	y	z
x	2.122	0.161	0.000
y	0.161	3.089	0.000
z	0.000	0.000	2.257

<r²>	19.889
(<r²>)^1/2	4.460

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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