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	hartrees
Energy at 0K	-150.718534
Energy at 298.15K
HF Energy	-150.718534
Nuclear repulsion energy	32.998097

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'	4038	3634	64.11	88.77	0.13	0.23
2	A'	1720	1548	132.31	6.20	0.71	0.83
3	A'	593	534	468.32	3.54	0.20	0.34
4	A'	489	440	58.59	0.07	0.36	0.53
5	A"	4204	3783	198.37	39.79	0.75	0.86
6	A"	736	662	33.95	7.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.042	-0.716	0.000
O2	0.042	0.980	0.000
H3	-0.339	-1.056	0.802
H4	-0.339	-1.056	-0.802

	O1	O2	H3	H4
O1		1.6969	0.9514	0.9514
O2	1.6969		2.2221	2.2221
H3	0.9514	2.2221		1.6049
H4	0.9514	2.2221	1.6049

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	110.927		O2	O1	H4	110.927
H3	O1	H4	115.017

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

using model chemistry: HF/LANL2DZ

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	-0.679
2	O	-0.223
3	H	0.451
4	H	0.451

	x	y	z	Total
	-1.972	-3.615	0.000	4.118
CHELPG
AIM
ESP

	x	y	z
x	0.477	0.191	0.000
y	0.191	2.148	0.000
z	0.000	0.000	1.024

<r²>	22.099
(<r²>)^1/2	4.701

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

using model chemistry: HF/LANL2DZ

States and conformations

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