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	hartrees
Energy at 0K	-150.783134
Energy at 298.15K
HF Energy	-150.783134
Nuclear repulsion energy	35.137642

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'	4080	3698	90.23	61.19	0.07	0.13
2	A'	1744	1581	105.17	2.55	0.74	0.85
3	A'	853	774	227.08	0.64	0.52	0.68
4	A'	559	506	112.78	3.37	0.17	0.30
5	A"	4178	3787	205.44	23.46	0.75	0.86
6	A"	903	818	2.67	2.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.055	-0.669	0.000
O2	0.055	0.896	0.000
H3	-0.441	-0.911	0.766
H4	-0.441	-0.911	-0.766

	O1	O2	H3	H4
O1		1.5650	0.9441	0.9441
O2	1.5650		2.0242	2.0242
H3	0.9441	2.0242		1.5314
H4	0.9441	2.0242	1.5314

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	104.842		O2	O1	H4	104.842
H3	O1	H4	108.401

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

using model chemistry: HF/Def2TZVPP

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	-0.111
2	O	-0.390
3	H	0.251
4	H	0.251

	x	y	z	Total
	-1.927	-3.720	0.000	4.190
CHELPG
AIM
ESP

	x	y	z
x	1.220	0.147	0.000
y	0.147	2.550	0.000
z	0.000	0.000	1.428

<r²>	20.017
(<r²>)^1/2	4.474

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

using model chemistry: HF/Def2TZVPP

States and conformations

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