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	hartrees
Energy at 0K	-151.448590
Energy at 298.15K
HF Energy	-151.286919
Nuclear repulsion energy	35.540736

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'	3697	3697	59.64	95.36	0.05	0.09
2	A'	1603	1603	88.42	2.71	0.74	0.85
3	A'	913	913	88.90	5.34	0.27	0.42
4	A'	707	707	96.56	3.94	0.27	0.42
5	A"	3797	3797	186.03	23.30	0.75	0.86
6	A"	889	889	0.03	2.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.060	-0.658	0.000
O2	0.060	0.871	0.000
H3	-0.482	-0.849	0.780
H4	-0.482	-0.849	-0.780

	O1	O2	H3	H4
O1		1.5288	0.9690	0.9690
O2	1.5288		1.9644	1.9644
H3	0.9690	1.9644		1.5595
H4	0.9690	1.9644	1.5595

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.349		O2	O1	H4	101.349
H3	O1	H4	107.169

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

using model chemistry: B2PLYP/daug-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	0.080
2	O	-0.582
3	H	0.251
4	H	0.251

	x	y	z	Total
	-1.965	-4.233	0.000	4.667
CHELPG
AIM
ESP

	x	y	z
x	2.208	0.152	-0.000
y	0.152	3.127	0.001
z	-0.000	0.001	2.343

<r²>	19.875
(<r²>)^1/2	4.458

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

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

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