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	hartrees
Energy at 0K	-151.415803
Energy at 298.15K
HF Energy	-151.415803
Nuclear repulsion energy	35.734549

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'	3733	3588	55.94	58.88	0.08	0.15
2	A'	1604	1542	94.27	4.14	0.54	0.70
3	A'	906	871	77.49	5.58	0.39	0.56
4	A'	651	626	117.70	1.64	0.29	0.45
5	A"	3836	3688	165.14	25.18	0.75	0.86
6	A"	839	806	0.16	5.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.060	-0.653	0.000
O2	0.060	0.865	0.000
H3	-0.483	-0.847	0.776
H4	-0.483	-0.847	-0.776

	O1	O2	H3	H4
O1		1.5177	0.9673	0.9673
O2	1.5177		1.9569	1.9569
H3	0.9673	1.9569		1.5524
H4	0.9673	1.9569	1.5524

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.595		O2	O1	H4	101.595
H3	O1	H4	106.726

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

using model chemistry: B3PW91/6-31G(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	-0.293
2	O	-0.462
3	H	0.377
4	H	0.377

	x	y	z	Total
	-2.006	-4.071	0.000	4.539
CHELPG
AIM
ESP

	x	y	z
x	1.201	0.176	0.000
y	0.176	2.253	0.000
z	0.000	0.000	1.426

<r²>	19.133
(<r²>)^1/2	4.374

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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