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	hartrees
Energy at 0K	-151.449620
Energy at 298.15K
HF Energy	-151.449620
Nuclear repulsion energy	35.741843

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'	3792	3792	85.06	54.00	0.10	0.18
2	A'	1586	1586	84.48	6.46	0.66	0.80
3	A'	909	909	98.86	5.17	0.55	0.71
4	A'	719	719	122.63	3.43	0.16	0.27
5	A"	3887	3887	195.89	23.48	0.75	0.86
6	A"	904	904	2.54	6.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.058	-0.647	0.000
O2	0.058	0.867	0.000
H3	-0.465	-0.882	0.778
H4	-0.465	-0.882	-0.778

	O1	O2	H3	H4
O1		1.5139	0.9661	0.9661
O2	1.5139		1.9843	1.9843
H3	0.9661	1.9843		1.5552
H4	0.9661	1.9843	1.5552

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	104.089		O2	O1	H4	104.089
H3	O1	H4	107.194

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

using model chemistry: M06-2X/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	-0.240
2	O	-0.429
3	H	0.334
4	H	0.334

	x	y	z	Total
	-2.136	-4.312	0.000	4.812
CHELPG
AIM
ESP

	x	y	z
x	0.887	0.190	0.000
y	0.190	2.169	0.000
z	0.000	0.000	1.195

<r²>	19.350
(<r²>)^1/2	4.399

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

using model chemistry: M06-2X/6-311G**

States and conformations

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