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	hartrees
Energy at 0K	-151.474557
Energy at 298.15K
HF Energy	-151.474557
Nuclear repulsion energy	35.478868

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'	3714	3581	65.46	68.30	0.08	0.14
2	A'	1574	1518	93.71	5.77	0.64	0.78
3	A'	890	858	87.38	7.09	0.44	0.61
4	A'	681	657	102.70	2.33	0.19	0.32
5	A"	3817	3680	169.68	26.54	0.75	0.86
6	A"	854	824	2.30	7.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.059	-0.655	0.000
O2	0.059	0.875	0.000
H3	-0.469	-0.879	0.780
H4	-0.469	-0.879	-0.780

	O1	O2	H3	H4
O1		1.5294	0.9684	0.9684
O2	1.5294		1.9910	1.9910
H3	0.9684	1.9910		1.5603
H4	0.9684	1.9910	1.5603

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	103.418		O2	O1	H4	103.418
H3	O1	H4	107.341

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

using model chemistry: B3PW91/TZVP

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	-0.200
2	O	-0.479
3	H	0.339
4	H	0.339

	x	y	z	Total
	-2.161	-4.505	0.000	4.996
CHELPG
AIM
ESP

	x	y	z
x	1.118	0.151	0.000
y	0.151	2.413	0.000
z	0.000	0.000	1.367

<r²>	19.743
(<r²>)^1/2	4.443

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

using model chemistry: B3PW91/TZVP

States and conformations

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