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	hartrees
Energy at 0K	-151.489151
Energy at 298.15K
HF Energy	-151.489151
Nuclear repulsion energy	34.786086

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'	3533	3527	46.59	100.93	0.06	0.12
2	A'	1535	1532	81.94	4.24	0.70	0.82
3	A'	870	869	81.79	8.36	0.35	0.52
4	A'	613	612	80.70	1.63	0.10	0.18
5	A"	3634	3627	159.80	24.84	0.75	0.86
6	A"	786	785	0.30	2.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.063	-0.679	0.000
O2	0.063	0.891	0.000
H3	-0.503	-0.845	0.786
H4	-0.503	-0.845	-0.786

	O1	O2	H3	H4
O1		1.5697	0.9829	0.9829
O2	1.5697		1.9878	1.9878
H3	0.9829	1.9878		1.5720
H4	0.9829	1.9878	1.5720

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	99.727		O2	O1	H4	99.727
H3	O1	H4	106.201

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.086
2	O	-0.493
3	H	0.204
4	H	0.204

	x	y	z	Total
	-2.026	-4.261	0.000	4.719
CHELPG
AIM
ESP

	x	y	z
x	2.138	0.154	0.000
y	0.154	3.220	0.000
z	0.000	0.000	2.261

<r²>	20.635
(<r²>)^1/2	4.543

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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