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	hartrees
Energy at 0K	-151.498331
Energy at 298.15K
HF Energy	-151.498331
Nuclear repulsion energy	35.144763

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'	3684	3548	41.01	54.89	0.10	0.18
2	A'	1698	1635	104.35	7.07	0.70	0.82
3	A'	916	883	94.62	6.38	0.62	0.76
4	A'	642	618	105.87	3.14	0.11	0.20
5	A"	3787	3648	132.67	22.44	0.75	0.86
6	A"	868	836	2.13	7.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.059	-0.667	0.000
O2	0.059	0.885	0.000
H3	-0.473	-0.872	0.783
H4	-0.473	-0.872	-0.783

	O1	O2	H3	H4
O1		1.5518	0.9686	0.9686
O2	1.5518		1.9961	1.9961
H3	0.9686	1.9961		1.5656
H4	0.9686	1.9961	1.5656

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.248		O2	O1	H4	102.248
H3	O1	H4	107.831

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

using model chemistry: TPSSh/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	-0.525
2	O	-0.422
3	H	0.473
4	H	0.473

	x	y	z	Total
	-2.271	-4.279	0.000	4.845
CHELPG
AIM
ESP

	x	y	z
x	0.846	0.189	0.000
y	0.189	2.166	0.000
z	0.000	0.000	1.201

<r²>	19.831
(<r²>)^1/2	4.453

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

using model chemistry: TPSSh/6-311G*

States and conformations

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