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	hartrees
Energy at 0K	-150.594312
Energy at 298.15K
HF Energy	-150.594312
Nuclear repulsion energy	33.066210

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'	3070	3053	3.43	89.36	0.12	0.21
2	A'	1551	1543	64.00	18.50	0.47	0.64
3	A'	766	761	6.05	3.99	0.43	0.60
4	A'	436	433	397.02	5.88	0.66	0.79
5	A"	3094	3077	31.46	52.44	0.75	0.86
6	A"	804i	800i	71.84	1.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.064	-0.806	0.000
O2	0.064	0.924	0.000
H3	-0.512	-0.472	0.791
H4	-0.512	-0.472	-0.791

	O1	O2	H3	H4
O1		1.7300	1.0339	1.0339
O2	1.7300		1.7050	1.7050
H3	1.0339	1.7050		1.5826
H4	1.0339	1.7050	1.5826

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	71.163		O2	O1	H4	71.163
H3	O1	H4	99.881

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

using model chemistry: BLYP/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	-0.388
2	O	-0.350
3	H	0.369
4	H	0.369

	x	y	z	Total
	-2.138	-1.878	0.000	2.846
CHELPG
AIM
ESP

	x	y	z
x	0.734	0.174	0.000
y	0.174	2.233	0.000
z	0.000	0.000	1.270

<r²>	21.233
(<r²>)^1/2	4.608

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

using model chemistry: BLYP/3-21G

States and conformations

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