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	hartrees
Energy at 0K	-151.404349
Energy at 298.15K
HF Energy	-151.404349
Nuclear repulsion energy	35.108562

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'	3609	3547	60.63	74.42	0.06	0.11
2	A'	1578	1551	109.20	2.97	0.75	0.86
3	A'	891	876	81.42	8.13	0.32	0.48
4	A'	628	617	88.98	2.70	0.23	0.37
5	A"	3729	3665	174.77	24.75	0.75	0.86
6	A"	817	803	1.01	6.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.061	-0.668	0.000
O2	0.061	0.883	0.000
H3	-0.486	-0.860	0.785
H4	-0.486	-0.860	-0.785

	O1	O2	H3	H4
O1		1.5507	0.9761	0.9761
O2	1.5507		1.9884	1.9884
H3	0.9761	1.9884		1.5705
H4	0.9761	1.9884	1.5705

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.357		O2	O1	H4	101.357
H3	O1	H4	107.114

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

using model chemistry: B97D3/6-31+G**

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	-0.374
2	O	-0.501
3	H	0.438
4	H	0.438

	x	y	z	Total
	-2.161	-4.589	0.000	5.072
CHELPG
AIM
ESP

	x	y	z
x	1.606	0.125	0.000
y	0.125	2.646	0.000
z	0.000	0.000	1.751

<r²>	20.234
(<r²>)^1/2	4.498

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

using model chemistry: B97D3/6-31+G**

States and conformations

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