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	hartrees
Energy at 0K	-151.439812
Energy at 298.15K
HF Energy	-151.439812
Nuclear repulsion energy	35.749712

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'	3754	3573	72.73	71.93	0.07	0.13
2	A'	1615	1537	109.69	2.99	0.75	0.86
3	A'	926	882	103.17	5.51	0.32	0.49
4	A'	714	679	107.64	3.67	0.26	0.41
5	A"	3870	3683	198.74	26.75	0.75	0.86
6	A"	910	866	2.54	6.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.058	-0.648	0.000
O2	0.058	0.865	0.000
H3	-0.466	-0.870	0.783
H4	-0.466	-0.870	-0.783

	O1	O2	H3	H4
O1		1.5133	0.9683	0.9683
O2	1.5133		1.9748	1.9748
H3	0.9683	1.9748		1.5657
H4	0.9683	1.9748	1.5657

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	103.265		O2	O1	H4	103.265
H3	O1	H4	107.894

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

using model chemistry: mPW1PW91/6-31+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	-0.384
2	O	-0.497
3	H	0.440
4	H	0.440

	x	y	z	Total
	-2.125	-4.586	0.000	5.054
CHELPG
AIM
ESP

	x	y	z
x	1.469	0.129	0.000
y	0.129	2.516	0.000
z	0.000	0.000	1.626

<r²>	19.660
(<r²>)^1/2	4.434

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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