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	hartrees
Energy at 0K	-151.471908
Energy at 298.15K
HF Energy	-151.471908
Nuclear repulsion energy	36.123209

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'	3769	3769	72.48	74.10	0.06	0.12
2	A'	1601	1601	94.00	3.00	0.68	0.81
3	A'	947	947	98.95	4.86	0.27	0.42
4	A'	762	762	115.22	3.31	0.23	0.37
5	A"	3863	3863	206.80	25.05	0.75	0.86
6	A"	942	942	0.39	3.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.059	-0.639	0.000
O2	0.059	0.853	0.000
H3	-0.468	-0.858	0.781
H4	-0.468	-0.858	-0.781

	O1	O2	H3	H4
O1		1.4923	0.9671	0.9671
O2	1.4923		1.9532	1.9532
H3	0.9671	1.9532		1.5619
H4	0.9671	1.9532	1.5619

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	103.073		O2	O1	H4	103.073
H3	O1	H4	107.717

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

using model chemistry: M06-2X/6-311+G(3df,2p)

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	-0.096
2	O	-0.515
3	H	0.306
4	H	0.306

	x	y	z	Total
	-1.971	-4.332	0.000	4.759
CHELPG
AIM
ESP

	x	y	z
x	1.737	0.148	0.000
y	0.148	2.702	0.000
z	0.000	0.000	1.902

<r²>	19.306
(<r²>)^1/2	4.394

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

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

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