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	hartrees
Energy at 0K	-151.442944
Energy at 298.15K
HF Energy	-151.279688
Nuclear repulsion energy	35.458946

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'	3732	3566	68.26	52.93	0.07	0.13
2	A'	1611	1539	92.29	4.50	0.67	0.80
3	A'	889	850	78.87	4.76	0.51	0.68
4	A'	683	652	119.07	5.42	0.13	0.22
5	A"	3834	3663	189.28	18.52	0.75	0.86
6	A"	852	814	0.07	3.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.061	-0.663	0.000
O2	0.061	0.874	0.000
H3	-0.486	-0.842	0.776
H4	-0.486	-0.842	-0.776

	O1	O2	H3	H4
O1		1.5366	0.9665	0.9665
O2	1.5366		1.9612	1.9612
H3	0.9665	1.9612		1.5526
H4	0.9665	1.9612	1.5526

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	100.693		O2	O1	H4	100.693
H3	O1	H4	106.873

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.039
2	O	-0.478
3	H	0.259
4	H	0.259

	x	y	z	Total
	-2.044	-4.082	0.000	4.565
CHELPG
AIM
ESP

	x	y	z
x	1.213	0.172	-0.001
y	0.172	2.492	-0.001
z	-0.001	-0.001	1.438

<r²>	19.637
(<r²>)^1/2	4.431

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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