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	hartrees
Energy at 0K	-32.353269
Energy at 298.15K
HF Energy	-32.353269
Nuclear repulsion energy	21.237436

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'	4057	3657	62.63	96.71	0.13	0.23
2	A'	1722	1552	115.35	6.90	0.71	0.83
3	A'	577	520	494.02	3.65	0.22	0.36
4	A'	503	454	53.39	0.11	0.33	0.49
5	A"	4225	3809	201.56	40.13	0.75	0.86
6	A"	758	683	36.00	8.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.040	-0.702	0.000
O2	0.040	0.969	0.000
H3	-0.320	-1.068	0.805
H4	-0.320	-1.068	-0.805

	O1	O2	H3	H4
O1		1.6716	0.9547	0.9547
O2	1.6716		2.2201	2.2201
H3	0.9547	2.2201		1.6099
H4	0.9547	2.2201	1.6099

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	112.542		O2	O1	H4	112.542
H3	O1	H4	114.959

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

using model chemistry: HF/CEP-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	-0.649
2	O	-0.221
3	H	0.435
4	H	0.435

	x	y	z	Total
	-1.915	-3.788	0.000	4.244
CHELPG
AIM
ESP

	x	y	z
x	0.427	0.199	0.000
y	0.199	2.215	0.000
z	0.000	0.000	1.053

<r²>	18.951
(<r²>)^1/2	4.353

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

using model chemistry: HF/CEP-31G

States and conformations

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