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	hartrees
Energy at 0K	-151.445556
Energy at 298.15K
HF Energy	-151.289656
Nuclear repulsion energy	35.484962

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'	3725	3725	68.04	59.94	0.06	0.12
2	A'	1608	1608	92.43	4.03	0.67	0.80
3	A'	895	895	82.40	5.05	0.44	0.61
4	A'	688	688	110.68	5.58	0.15	0.27
5	A"	3827	3827	188.09	20.88	0.75	0.86
6	A"	864	864	0.00	3.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.060	-0.661	0.000
O2	0.060	0.873	0.000
H3	-0.483	-0.848	0.778
H4	-0.483	-0.848	-0.778

	O1	O2	H3	H4
O1		1.5339	0.9668	0.9668
O2	1.5339		1.9653	1.9653
H3	0.9668	1.9653		1.5553
H4	0.9668	1.9653	1.5553

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.172		O2	O1	H4	101.172
H3	O1	H4	107.087

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

using model chemistry: B2PLYP/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	0.003
2	O	-0.512
3	H	0.255
4	H	0.255

	x	y	z	Total
	-2.050	-4.212	0.000	4.684
CHELPG
AIM
ESP

	x	y	z
x	1.343	0.158	-0.001
y	0.158	2.611	-0.000
z	-0.001	-0.000	1.545

<r²>	19.743
(<r²>)^1/2	4.443

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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