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	hartrees
Energy at 0K	-150.476281
Energy at 298.15K
HF Energy	-150.476281
Nuclear repulsion energy	34.238954

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'	3523	3382	36.32	76.05	0.14	0.24
2	A'	1627	1561	97.44	11.29	0.51	0.68
3	A'	859	824	21.42	5.00	0.48	0.65
4	A'	587	564	263.92	3.54	0.46	0.63
5	A"	3657	3510	118.02	35.97	0.75	0.86
6	A"	690	662	1.29	10.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.061	-0.692	0.000
O2	0.061	0.908	0.000
H3	-0.489	-0.863	0.805
H4	-0.489	-0.863	-0.805

	O1	O2	H3	H4
O1		1.6002	0.9894	0.9894
O2	1.6002		2.0216	2.0216
H3	0.9894	2.0216		1.6095
H4	0.9894	2.0216	1.6095

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	99.950		O2	O1	H4	99.950
H3	O1	H4	108.855

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

using model chemistry: HSEh1PBE/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	-0.454
2	O	-0.399
3	H	0.427
4	H	0.427

	x	y	z	Total
	-2.484	-3.897	0.000	4.622
CHELPG
AIM
ESP

	x	y	z
x	0.518	0.241	0.000
y	0.241	1.755	0.000
z	0.000	0.000	0.962

<r²>	20.106
(<r²>)^1/2	4.484

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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