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	hartrees
Energy at 0K	-151.457906
Energy at 298.15K
HF Energy	-151.457906
Nuclear repulsion energy	35.374796

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'	3617	3570	48.99	81.95	0.06	0.11
2	A'	1578	1557	88.46	3.46	0.71	0.83
3	A'	908	897	80.29	8.76	0.27	0.43
4	A'	623	615	81.03	1.72	0.23	0.38
5	A"	3717	3668	159.12	23.44	0.75	0.86
6	A"	824	813	0.10	3.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.062	-0.664	0.000
O2	0.062	0.874	0.000
H3	-0.494	-0.839	0.779
H4	-0.494	-0.839	-0.779

	O1	O2	H3	H4
O1		1.5383	0.9727	0.9727
O2	1.5383		1.9622	1.9622
H3	0.9727	1.9622		1.5582
H4	0.9727	1.9622	1.5582

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	100.345		O2	O1	H4	100.345
H3	O1	H4	106.434

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

using model chemistry: B97D3/6-311+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	0.002
2	O	-0.546
3	H	0.272
4	H	0.272

	x	y	z	Total
	-1.997	-4.314	0.000	4.754
CHELPG
AIM
ESP

	x	y	z
x	1.939	0.140	0.000
y	0.140	2.899	0.000
z	0.000	0.000	2.082

<r²>	19.945
(<r²>)^1/2	4.466

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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