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	hartrees
Energy at 0K	-150.553311
Energy at 298.15K
HF Energy	-150.553311
Nuclear repulsion energy	34.375553

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'	3545	3399	41.56	89.06	0.14	0.24
2	A'	1615	1548	98.49	11.88	0.50	0.67
3	A'	859	823	25.39	5.72	0.49	0.66
4	A'	671	643	285.76	3.17	0.41	0.58
5	A"	3680	3528	129.52	44.37	0.75	0.86
6	A"	782	750	4.59	12.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.058	-0.681	0.000
O2	0.058	0.905	0.000
H3	-0.468	-0.895	0.811
H4	-0.468	-0.895	-0.811

	O1	O2	H3	H4
O1		1.5860	0.9902	0.9902
O2	1.5860		2.0428	2.0428
H3	0.9902	2.0428		1.6222
H4	0.9902	2.0428	1.6222

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.448		O2	O1	H4	102.448
H3	O1	H4	110.000

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

using model chemistry: M06-2X/3-21G

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	-0.467
2	O	-0.392
3	H	0.430
4	H	0.430

	x	y	z	Total
	-2.426	-4.018	0.000	4.694
CHELPG
AIM
ESP

	x	y	z
x	0.486	0.260	0.000
y	0.260	1.803	0.000
z	0.000	0.000	0.976

<r²>	20.012
(<r²>)^1/2	4.473

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

using model chemistry: M06-2X/3-21G

States and conformations

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