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	hartrees
Energy at 0K	-151.442245
Energy at 298.15K
HF Energy	-151.442245
Nuclear repulsion energy	36.023308

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'	3740	3740	64.07	87.89	0.05	0.10
2	A'	1594	1594	89.70	2.79	0.71	0.83
3	A'	952	952	102.50	4.13	0.28	0.44
4	A'	761	761	98.55	2.69	0.24	0.38
5	A"	3840	3840	198.30	25.19	0.75	0.86
6	A"	956	956	0.12	2.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.059	-0.641	0.000
O2	0.059	0.856	0.000
H3	-0.475	-0.858	0.780
H4	-0.475	-0.858	-0.780

	O1	O2	H3	H4
O1		1.4966	0.9700	0.9700
O2	1.4966		1.9572	1.9572
H3	0.9700	1.9572		1.5596
H4	0.9700	1.9572	1.5596

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.938		O2	O1	H4	102.938
H3	O1	H4	107.022

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

using model chemistry: M06-2X/daug-cc-pVDZ

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	-0.610
2	O	-0.380
3	H	0.495
4	H	0.495

	x	y	z	Total
	-1.957	-4.287	0.000	4.713
CHELPG
AIM
ESP

	x	y	z
x	2.034	0.154	0.000
y	0.154	2.924	0.000
z	0.000	0.000	2.180

<r²>	19.417
(<r²>)^1/2	4.406

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

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

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