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	hartrees
Energy at 0K	-151.355066
Energy at 298.15K
HF Energy	-151.355066
Nuclear repulsion energy	35.088410

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'	3608	3575	64.98	41.63	0.07	0.13
2	A'	1545	1531	84.74	7.68	0.72	0.84
3	A'	859	851	45.77	7.76	0.55	0.71
4	A'	539	534	109.35	2.78	0.05	0.09
5	A"	3706	3672	170.20	11.36	0.75	0.86
6	A"	715	709	0.03	4.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.062	-0.669	0.000
O2	0.062	0.883	0.000
H3	-0.497	-0.856	0.779
H4	-0.497	-0.856	-0.779

	O1	O2	H3	H4
O1		1.5525	0.9765	0.9765
O2	1.5525		1.9860	1.9860
H3	0.9765	1.9860		1.5571
H4	0.9765	1.9860	1.5571

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.038		O2	O1	H4	101.038
H3	O1	H4	105.745

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

using model chemistry: PBEPBE/6-311G**

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	-0.184
2	O	-0.446
3	H	0.315
4	H	0.315

	x	y	z	Total
	-2.188	-4.279	0.000	4.806
CHELPG
AIM
ESP

	x	y	z
x	0.955	0.193	0.000
y	0.193	2.220	0.000
z	0.000	0.000	1.268

<r²>	19.858
(<r²>)^1/2	4.456

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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