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	hartrees
Energy at 0K	-151.423123
Energy at 298.15K
HF Energy	-151.423123
Nuclear repulsion energy	34.388645

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'	3729	3729	38.44	89.28	0.12	0.21
2	A'	1597	1597	105.20	10.18	0.50	0.67
3	A'	794	794	157.55	4.52	0.75	0.86
4	A'	649	649	181.99	3.86	0.12	0.21
5	A"	3899	3899	152.28	39.00	0.75	0.86
6	A"	854	854	13.52	10.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.051	-0.676	0.000
O2	0.051	0.914	0.000
H3	-0.404	-0.953	0.814
H4	-0.404	-0.953	-0.814

	O1	O2	H3	H4
O1		1.5898	0.9729	0.9729
O2	1.5898		2.0867	2.0867
H3	0.9729	2.0867		1.6285
H4	0.9729	2.0867	1.6285

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	106.533		O2	O1	H4	106.533
H3	O1	H4	113.646

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

using model chemistry: wB97X-D/SDD

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	-0.482
2	O	-0.398
3	H	0.440
4	H	0.440

	x	y	z	Total
	-2.295	-4.498	0.000	5.050
CHELPG
AIM
ESP

	x	y	z
x	0.557	0.202	0.000
y	0.202	2.230	0.000
z	0.000	0.000	1.048

<r²>	20.528
(<r²>)^1/2	4.531

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

using model chemistry: wB97X-D/SDD

States and conformations

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