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	hartrees
Energy at 0K	-151.379515
Energy at 298.15K
HF Energy	-151.379515
Nuclear repulsion energy	35.998789

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'	3726	3583	50.59	98.40	0.07	0.12
2	A'	1605	1544	85.71	4.00	0.64	0.78
3	A'	938	902	90.88	5.27	0.27	0.43
4	A'	724	696	93.82	1.60	0.19	0.32
5	A"	3821	3674	179.03	28.78	0.75	0.86
6	A"	921	886	0.03	2.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.059	-0.643	0.000
O2	0.059	0.857	0.000
H3	-0.474	-0.855	0.779
H4	-0.474	-0.855	-0.779

	O1	O2	H3	H4
O1		1.5003	0.9673	0.9673
O2	1.5003		1.9548	1.9548
H3	0.9673	1.9548		1.5575
H4	0.9673	1.9548	1.5575

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.632		O2	O1	H4	102.632
H3	O1	H4	107.235

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	0.112
2	O	-0.567
3	H	0.228
4	H	0.228

	x	y	z	Total
	-1.946	-4.319	0.000	4.737
CHELPG
AIM
ESP

	x	y	z
x	2.033	0.159	0.000
y	0.159	2.985	0.000
z	0.000	0.000	2.163

<r²>	19.457
(<r²>)^1/2	4.411

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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