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	hartrees
Energy at 0K	-151.503748
Energy at 298.15K
HF Energy	-151.503748
Nuclear repulsion energy	35.067960

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'	3720	3594	49.28	51.63	0.10	0.19
2	A'	1687	1630	110.04	6.66	0.72	0.84
3	A'	898	868	109.03	5.28	0.66	0.79
4	A'	630	609	113.65	3.77	0.11	0.20
5	A"	3822	3693	147.85	21.43	0.75	0.86
6	A"	868	838	1.96	6.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.058	-0.669	0.000
O2	0.058	0.889	0.000
H3	-0.467	-0.879	0.784
H4	-0.467	-0.879	-0.784

	O1	O2	H3	H4
O1		1.5575	0.9664	0.9664
O2	1.5575		2.0038	2.0038
H3	0.9664	2.0038		1.5673
H4	0.9664	2.0038	1.5673

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.569		O2	O1	H4	102.569
H3	O1	H4	108.357

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.538
2	O	-0.407
3	H	0.472
4	H	0.472

	x	y	z	Total
	-2.253	-4.237	0.000	4.799
CHELPG
AIM
ESP

	x	y	z
x	0.834	0.191	0.000
y	0.191	2.171	0.000
z	0.000	0.000	1.194

<r²>	19.923
(<r²>)^1/2	4.464

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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