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	hartrees
Energy at 0K	-151.330624
Energy at 298.15K
HF Energy	-151.212286
Nuclear repulsion energy	35.150393

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'	3754	3754	69.72	59.14	0.10	0.19
2	A'	1621	1621	101.73	5.61	0.60	0.75
3	A'	863	863	77.25	5.44	0.49	0.66
4	A'	644	644	146.56	4.51	0.21	0.35
5	A"	3874	3874	165.68	27.63	0.75	0.86
6	A"	803	803	0.24	6.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.061	-0.673	0.000
O2	0.061	0.883	0.000
H3	-0.491	-0.841	0.778
H4	-0.491	-0.841	-0.778

	O1	O2	H3	H4
O1		1.5553	0.9691	0.9691
O2	1.5553		1.9703	1.9703
H3	0.9691	1.9703		1.5556
H4	0.9691	1.9703	1.5556

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	100.015		O2	O1	H4	100.015
H3	O1	H4	106.766

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

using model chemistry: B2PLYP/6-31G**

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	-0.302
2	O	-0.468
3	H	0.385
4	H	0.385

	x	y	z	Total
	-2.204	-4.038	0.000	4.601
CHELPG
AIM
ESP

	x	y	z
x	0.938	0.189	-0.001
y	0.189	2.160	-0.000
z	-0.001	-0.000	1.212

<r²>	19.689
(<r²>)^1/2	4.437

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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