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	hartrees
Energy at 0K	-151.412616
Energy at 298.15K
HF Energy	-151.280309
Nuclear repulsion energy	35.168282

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'	3717	3547	76.93	61.36	0.08	0.14
2	A'	1577	1505	96.60	4.79	0.71	0.83
3	A'	873	834	92.28	5.55	0.49	0.65
4	A'	686	655	104.34	6.08	0.19	0.32
5	A"	3825	3651	175.80	24.51	0.75	0.86
6	A"	834	796	1.54	6.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.059	-0.665	0.000
O2	0.059	0.885	0.000
H3	-0.474	-0.878	0.780
H4	-0.474	-0.878	-0.780

	O1	O2	H3	H4
O1		1.5496	0.9687	0.9687
O2	1.5496		2.0003	2.0003
H3	0.9687	2.0003		1.5596
H4	0.9687	2.0003	1.5596

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.730		O2	O1	H4	102.730
H3	O1	H4	107.224

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

using model chemistry: B2PLYP/TZVP

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	-0.205
2	O	-0.467
3	H	0.336
4	H	0.336

	x	y	z	Total
	-2.178	-4.398	0.000	4.908
CHELPG
AIM
ESP

	x	y	z
x	1.125	0.156	-0.001
y	0.156	2.497	-0.000
z	-0.001	-0.000	1.376

<r²>	20.062
(<r²>)^1/2	4.479

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

using model chemistry: B2PLYP/TZVP

States and conformations

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