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	hartrees
Energy at 0K	-149.326853
Energy at 298.15K
HF Energy	-149.326853
Nuclear repulsion energy	34.969244

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'	3535	3535	84.51	169.54	0.11	0.20
2	A'	1845	1845	12.39	24.71	0.51	0.67
3	A'	958	958	58.30	7.35	0.69	0.82
4	A'	737	737	49.18	11.49	0.34	0.51
5	A"	3754	3754	12.24	92.70	0.75	0.86
6	A"	934	934	17.80	23.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.062	-0.635	0.000
O2	0.062	0.880	0.000
H3	-0.494	-0.981	0.791
H4	-0.494	-0.981	-0.791

	O1	O2	H3	H4
O1		1.5156	1.0262	1.0262
O2	1.5156		2.0969	2.0969
H3	1.0262	2.0969		1.5811
H4	1.0262	2.0969	1.5811

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	109.670		O2	O1	H4	109.670
H3	O1	H4	100.765

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

using model chemistry: M06-2X/STO-3G

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	-0.153
2	O	-0.344
3	H	0.249
4	H	0.249

	x	y	z	Total
	-1.837	-3.677	0.000	4.110
CHELPG
AIM
ESP

	x	y	z
x	0.336	0.409	0.000
y	0.409	1.383	0.000
z	0.000	0.000	0.901

<r²>	18.861
(<r²>)^1/2	4.343

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

using model chemistry: M06-2X/STO-3G

States and conformations

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