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	hartrees
Energy at 0K	-150.621096
Energy at 298.15K
HF Energy	-150.621096
Nuclear repulsion energy	33.895197

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'	3472	3351	32.84	70.13	0.15	0.26
2	A'	1623	1566	91.64	11.32	0.56	0.72
3	A'	826	797	15.68	4.66	0.46	0.63
4	A'	523	505	273.50	4.24	0.30	0.46
5	A"	3603	3477	102.85	32.97	0.75	0.86
6	A"	609	588	0.13	8.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.063	-0.706	0.000
O2	0.063	0.918	0.000
H3	-0.502	-0.847	0.805
H4	-0.502	-0.847	-0.805

	O1	O2	H3	H4
O1		1.6243	0.9932	0.9932
O2	1.6243		2.0201	2.0201
H3	0.9932	2.0201		1.6101
H4	0.9932	2.0201	1.6101

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	98.124		O2	O1	H4	98.124
H3	O1	H4	108.298

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

using model chemistry: B3LYP/3-21G

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	-0.433
2	O	-0.392
3	H	0.412
4	H	0.412

	x	y	z	Total
	-2.481	-3.735	0.000	4.484
CHELPG
AIM
ESP

	x	y	z
x	0.549	0.242	0.000
y	0.242	1.782	0.000
z	0.000	0.000	0.995

<r²>	20.405
(<r²>)^1/2	4.517

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

using model chemistry: B3LYP/3-21G

States and conformations

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