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	hartrees
Energy at 0K	-151.432154
Energy at 298.15K
HF Energy	-151.432154
Nuclear repulsion energy	35.859554

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'	3763	3593	57.66	57.93	0.08	0.16
2	A'	1614	1541	94.59	4.01	0.55	0.71
3	A'	914	873	81.71	5.22	0.39	0.56
4	A'	669	639	118.64	1.77	0.27	0.42
5	A"	3867	3691	168.47	24.96	0.75	0.86
6	A"	860	821	0.23	5.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.060	-0.649	0.000
O2	0.060	0.862	0.000
H3	-0.480	-0.849	0.775
H4	-0.480	-0.849	-0.775

	O1	O2	H3	H4
O1		1.5111	0.9652	0.9652
O2	1.5111		1.9539	1.9539
H3	0.9652	1.9539		1.5500
H4	0.9652	1.9539	1.5500

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.929		O2	O1	H4	101.929
H3	O1	H4	106.825

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

using model chemistry: mPW1PW91/6-31G(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	-0.294
2	O	-0.461
3	H	0.377
4	H	0.377

	x	y	z	Total
	-1.995	-4.070	0.000	4.533
CHELPG
AIM
ESP

	x	y	z
x	1.195	0.175	0.000
y	0.175	2.244	0.000
z	0.000	0.000	1.419

<r²>	19.042
(<r²>)^1/2	4.364

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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