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	hartrees
Energy at 0K	-151.410266
Energy at 298.15K
HF Energy	-151.410266
Nuclear repulsion energy	35.632022

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'	3707	3516	64.93	65.76	0.10	0.18
2	A'	1669	1582	101.93	6.15	0.53	0.69
3	A'	932	883	93.59	6.08	0.49	0.66
4	A'	672	637	117.99	2.30	0.31	0.48
5	A"	3825	3628	161.63	32.08	0.75	0.86
6	A"	884	839	1.13	7.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.061	-0.654	0.000
O2	0.061	0.867	0.000
H3	-0.485	-0.852	0.778
H4	-0.485	-0.852	-0.778

	O1	O2	H3	H4
O1		1.5216	0.9705	0.9705
O2	1.5216		1.9644	1.9644
H3	0.9705	1.9644		1.5563
H4	0.9705	1.9644	1.5563

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.754		O2	O1	H4	101.754
H3	O1	H4	106.603

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

using model chemistry: mPW1PW91/6-31G*

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	-0.472
2	O	-0.477
3	H	0.475
4	H	0.475

	x	y	z	Total
	-2.214	-4.178	0.000	4.728
CHELPG
AIM
ESP

	x	y	z
x	0.905	0.184	0.000
y	0.184	2.058	0.000
z	0.000	0.000	1.179

<r²>	19.254
(<r²>)^1/2	4.388

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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