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	hartrees
Energy at 0K	-151.343258
Energy at 298.15K
HF Energy	-151.343258
Nuclear repulsion energy	35.153482

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'	3566	3529	34.57	56.09	0.08	0.14
2	A'	1642	1625	104.30	8.66	0.71	0.83
3	A'	911	902	66.06	9.54	0.58	0.73
4	A'	563	557	99.85	2.21	0.17	0.29
5	A"	3673	3635	139.23	14.82	0.75	0.86
6	A"	797	789	0.72	6.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.060	-0.665	0.000
O2	0.060	0.882	0.000
H3	-0.480	-0.870	0.787
H4	-0.480	-0.870	-0.787

	O1	O2	H3	H4
O1		1.5465	0.9762	0.9762
O2	1.5465		1.9949	1.9949
H3	0.9762	1.9949		1.5735
H4	0.9762	1.9949	1.5735

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.139		O2	O1	H4	102.139
H3	O1	H4	107.405

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

using model chemistry: PBEPBEultrafine/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	-0.501
2	O	-0.434
3	H	0.467
4	H	0.467

	x	y	z	Total
	-2.281	-4.394	0.000	4.951
CHELPG
AIM
ESP

	x	y	z
x	0.867	0.193	0.000
y	0.193	2.155	0.000
z	0.000	0.000	1.236

<r²>	19.826
(<r²>)^1/2	4.453

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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