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	hartrees
Energy at 0K	-150.700241
Energy at 298.15K
HF Energy	-150.700241
Nuclear repulsion energy	34.491856

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'	4039	3629	103.90	61.01	0.11	0.20
2	A'	1797	1615	118.46	4.34	0.70	0.82
3	A'	856	769	261.72	1.43	0.59	0.74
4	A'	520	468	109.12	1.78	0.16	0.28
5	A"	4155	3733	197.61	32.37	0.75	0.86
6	A"	884	794	4.04	4.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.057	-0.689	0.000
O2	0.057	0.916	0.000
H3	-0.459	-0.908	0.768
H4	-0.459	-0.908	-0.768

	O1	O2	H3	H4
O1		1.6050	0.9506	0.9506
O2	1.6050		2.0451	2.0451
H3	0.9506	2.0451		1.5353
H4	0.9506	2.0451	1.5353

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	103.315		O2	O1	H4	103.315
H3	O1	H4	107.707

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

using model chemistry: HF/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	-0.660
2	O	-0.322
3	H	0.491
4	H	0.491

	x	y	z	Total
	-2.151	-3.434	0.000	4.052
CHELPG
AIM
ESP

	x	y	z
x	0.864	0.179	0.000
y	0.179	2.172	0.000
z	0.000	0.000	1.141

<r²>	20.391
(<r²>)^1/2	4.516

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

using model chemistry: HF/6-31G*

States and conformations

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