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	hartrees
Energy at 0K	-151.515077
Energy at 298.15K
HF Energy	-151.515077
Nuclear repulsion energy	35.028843

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'	3736	3612	74.66	47.10	0.09	0.17
2	A'	1587	1534	87.67	6.42	0.70	0.82
3	A'	854	826	84.87	5.05	0.61	0.76
4	A'	618	597	114.36	3.72	0.10	0.18
5	A"	3831	3703	174.06	18.43	0.75	0.86
6	A"	805	779	0.47	5.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.060	-0.671	0.000
O2	0.060	0.889	0.000
H3	-0.481	-0.873	0.777
H4	-0.481	-0.873	-0.777

	O1	O2	H3	H4
O1		1.5605	0.9675	0.9675
O2	1.5605		1.9999	1.9999
H3	0.9675	1.9999		1.5530
H4	0.9675	1.9999	1.5530

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.013		O2	O1	H4	102.013
H3	O1	H4	106.762

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

using model chemistry: B3LYP/6-311G**

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	-0.213
2	O	-0.420
3	H	0.316
4	H	0.316

	x	y	z	Total
	-2.158	-4.151	0.000	4.678
CHELPG
AIM
ESP

	x	y	z
x	0.914	0.192	0.000
y	0.192	2.241	0.000
z	0.000	0.000	1.223

<r²>	19.933
(<r²>)^1/2	4.465

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

using model chemistry: B3LYP/6-311G**

States and conformations

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