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	hartrees
Energy at 0K	-150.454294
Energy at 298.15K
HF Energy	-150.379506
Nuclear repulsion energy	33.915534

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'	3495	3495	35.90	75.30	0.15	0.26
2	A'	1645	1645	92.81	11.40	0.54	0.70
3	A'	831	831	20.86	5.51	0.47	0.64
4	A'	616	616	263.16	4.58	0.30	0.46
5	A"	3631	3631	102.36	37.00	0.75	0.86
6	A"	708	708	0.86	10.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.062	-0.704	0.000
O2	0.062	0.919	0.000
H3	-0.495	-0.859	0.805
H4	-0.495	-0.859	-0.805

	O1	O2	H3	H4
O1		1.6228	0.9909	0.9909
O2	1.6228		2.0291	2.0291
H3	0.9909	2.0291		1.6099
H4	0.9909	2.0291	1.6099

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	98.977		O2	O1	H4	98.977
H3	O1	H4	108.649

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

using model chemistry: B2PLYP/3-21G*

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	-0.446
2	O	-0.386
3	H	0.416
4	H	0.416

	x	y	z	Total
	-2.473	-3.734	0.000	4.479
CHELPG
AIM
ESP

	x	y	z
x	0.532	0.245	-0.001
y	0.245	1.827	-0.001
z	-0.001	-0.001	0.981

<r²>	20.421
(<r²>)^1/2	4.519

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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