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	hartrees
Energy at 0K	-150.460384
Energy at 298.15K
HF Energy	-150.460384
Nuclear repulsion energy	33.359226

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'	2931	2905	6.71	76.22	0.14	0.24
2	A'	1485	1472	72.49	17.18	0.42	0.59
3	A'	790	782	1.68	4.75	0.48	0.65
4	A'	427	423	383.23	4.98	0.74	0.85
5	A"	2886	2860	35.83	42.99	0.75	0.86
6	A"	1048i	1039i	76.93	0.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.060	-0.816	0.000
O2	0.060	0.907	0.000
H3	-0.482	-0.363	0.784
H4	-0.482	-0.363	-0.784

	O1	O2	H3	H4
O1		1.7223	1.0550	1.0550
O2	1.7223		1.5879	1.5879
H3	1.0550	1.5879		1.5672
H4	1.0550	1.5879	1.5672

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	64.612		O2	O1	H4	64.612
H3	O1	H4	95.932

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

using model chemistry: PBEPBEultrafine/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	-0.399
2	O	-0.355
3	H	0.377
4	H	0.377

	x	y	z	Total
	-1.991	-1.457	0.000	2.467
CHELPG
AIM
ESP

	x	y	z
x	0.691	0.121	0.000
y	0.121	2.259	0.000
z	0.000	0.000	1.264

<r²>	20.970
(<r²>)^1/2	4.579

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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