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	hartrees
Energy at 0K	-32.983059
Energy at 298.15K
HF Energy	-32.983059
Nuclear repulsion energy	22.175111

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'	3681	3555	48.53	86.83	0.09	0.17
2	A'	1630	1574	80.06	10.54	0.51	0.68
3	A'	875	845	98.73	8.34	0.58	0.74
4	A'	663	641	96.45	2.74	0.29	0.45
5	A"	3801	3671	135.37	41.27	0.75	0.86
6	A"	849	819	4.04	12.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.060	-0.669	0.000
O2	0.060	0.891	0.000
H3	-0.481	-0.889	0.786
H4	-0.481	-0.889	-0.786

	O1	O2	H3	H4
O1		1.5598	0.9797	0.9797
O2	1.5598		2.0201	2.0201
H3	0.9797	2.0201		1.5722
H4	0.9797	2.0201	1.5722

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	103.013		O2	O1	H4	103.013
H3	O1	H4	106.724

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

using model chemistry: B3LYP/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	-0.429
2	O	-0.447
3	H	0.438
4	H	0.438

	x	y	z	Total
	-2.269	-4.222	0.000	4.793
CHELPG
AIM
ESP

	x	y	z
x	0.892	0.208	0.000
y	0.208	2.354	0.000
z	0.000	0.000	1.254

<r²>	17.558
(<r²>)^1/2	4.190

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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