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	hartrees
Energy at 0K	-151.486117
Energy at 298.15K
HF Energy	-151.486117
Nuclear repulsion energy	35.182263

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'	3701	3569	73.14	72.05	0.06	0.12
2	A'	1594	1537	112.61	2.68	0.74	0.85
3	A'	890	858	104.06	5.23	0.33	0.49
4	A'	674	650	105.76	4.50	0.25	0.41
5	A"	3816	3679	193.79	25.84	0.75	0.86
6	A"	860	830	1.82	5.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.059	-0.664	0.000
O2	0.059	0.883	0.000
H3	-0.473	-0.873	0.787
H4	-0.473	-0.873	-0.787

	O1	O2	H3	H4
O1		1.5467	0.9723	0.9723
O2	1.5467		1.9960	1.9960
H3	0.9723	1.9960		1.5730
H4	0.9723	1.9960	1.5730

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.411		O2	O1	H4	102.411
H3	O1	H4	107.980

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

using model chemistry: B3LYP/6-31+G**

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	-0.389
2	O	-0.480
3	H	0.435
4	H	0.435

	x	y	z	Total
	-2.142	-4.506	0.000	4.989
CHELPG
AIM
ESP

	x	y	z
x	1.530	0.132	0.000
y	0.132	2.639	0.000
z	0.000	0.000	1.689

<r²>	20.199
(<r²>)^1/2	4.494

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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