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	hartrees
Energy at 0K	-151.421143
Energy at 298.15K
HF Energy	-151.421143
Nuclear repulsion energy	35.804179

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'	3768	3608	60.58	57.26	0.09	0.16
2	A'	1609	1541	95.35	3.93	0.56	0.72
3	A'	901	862	81.08	5.06	0.40	0.57
4	A'	662	634	123.96	1.91	0.24	0.39
5	A"	3872	3708	171.58	24.72	0.75	0.86
6	A"	847	811	0.19	5.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.060	-0.652	0.000
O2	0.060	0.864	0.000
H3	-0.479	-0.848	0.775
H4	-0.479	-0.848	-0.775

	O1	O2	H3	H4
O1		1.5153	0.9643	0.9643
O2	1.5153		1.9547	1.9547
H3	0.9643	1.9547		1.5495
H4	0.9643	1.9547	1.5495

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.749		O2	O1	H4	101.749
H3	O1	H4	106.930

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.295
2	O	-0.453
3	H	0.374
4	H	0.374

	x	y	z	Total
	-1.994	-4.034	0.000	4.500
CHELPG
AIM
ESP

	x	y	z
x	1.190	0.175	0.000
y	0.175	2.243	0.000
z	0.000	0.000	1.417

<r²>	19.081
(<r²>)^1/2	4.368

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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