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	hartrees
Energy at 0K	-151.397883
Energy at 298.15K
HF Energy	-151.397883
Nuclear repulsion energy	35.829206

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'	3771	3584	72.53	65.79	0.10	0.18
2	A'	1600	1521	103.13	5.86	0.54	0.70
3	A'	913	867	88.90	5.40	0.48	0.65
4	A'	723	687	148.28	2.61	0.26	0.41
5	A"	3886	3693	187.48	31.16	0.75	0.86
6	A"	889	845	1.80	7.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.059	-0.647	0.000
O2	0.059	0.862	0.000
H3	-0.472	-0.862	0.782
H4	-0.472	-0.862	-0.782

	O1	O2	H3	H4
O1		1.5089	0.9690	0.9690
O2	1.5089		1.9656	1.9656
H3	0.9690	1.9656		1.5638
H4	0.9690	1.9656	1.5638

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.807		O2	O1	H4	102.807
H3	O1	H4	107.598

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

using model chemistry: M06-2X/6-31G**

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	-0.313
2	O	-0.483
3	H	0.398
4	H	0.398

	x	y	z	Total
	-2.155	-4.236	0.000	4.753
CHELPG
AIM
ESP

	x	y	z
x	0.915	0.190	0.000
y	0.190	2.065	0.000
z	0.000	0.000	1.203

<r²>	19.118
(<r²>)^1/2	4.372

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

using model chemistry: M06-2X/6-31G**

States and conformations

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