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	hartrees
Energy at 0K	-151.342355
Energy at 298.15K
HF Energy	-151.221935
Nuclear repulsion energy	34.995733

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'	3731	3573	83.73	49.29	0.10	0.18
2	A'	1623	1554	84.74	5.31	0.68	0.81
3	A'	833	798	66.53	4.40	0.60	0.75
4	A'	631	604	135.10	5.62	0.15	0.26
5	A"	3837	3675	183.07	22.29	0.75	0.86
6	A"	796	762	0.01	4.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.063	-0.676	0.000
O2	0.063	0.887	0.000
H3	-0.503	-0.844	0.772
H4	-0.503	-0.844	-0.772

	O1	O2	H3	H4
O1		1.5640	0.9712	0.9712
O2	1.5640		1.9782	1.9782
H3	0.9712	1.9782		1.5432
H4	0.9712	1.9782	1.5432

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	99.931		O2	O1	H4	99.931
H3	O1	H4	105.208

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

using model chemistry: B2PLYP/cc-pVDZ

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	0.044
2	O	-0.450
3	H	0.203
4	H	0.203

	x	y	z	Total
	-2.140	-3.955	0.000	4.497
CHELPG
AIM
ESP

	x	y	z
x	0.856	0.198	-0.001
y	0.198	2.157	-0.001
z	-0.001	-0.001	1.130

<r²>	19.798
(<r²>)^1/2	4.449

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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