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	hartrees
Energy at 0K	-150.774254
Energy at 298.15K
HF Energy	-150.774254
Nuclear repulsion energy	34.710574

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'	4072	3700	98.34	62.50	0.09	0.16
2	A'	1725	1567	105.23	3.26	0.75	0.86
3	A'	830	754	254.60	0.61	0.56	0.71
4	A'	535	486	114.76	2.31	0.21	0.34
5	A"	4174	3793	193.80	27.56	0.75	0.86
6	A"	875	795	7.28	4.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.055	-0.678	0.000
O2	0.055	0.912	0.000
H3	-0.437	-0.933	0.767
H4	-0.437	-0.933	-0.767

	O1	O2	H3	H4
O1		1.5900	0.9461	0.9461
O2	1.5900		2.0571	2.0571
H3	0.9461	2.0571		1.5347
H4	0.9461	2.0571	1.5347

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	105.591		O2	O1	H4	105.591
H3	O1	H4	108.405

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

using model chemistry: HF/TZVP

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	-0.328
2	O	-0.333
3	H	0.331
4	H	0.331

	x	y	z	Total
	-2.044	-3.741	0.000	4.263
CHELPG
AIM
ESP

	x	y	z
x	1.016	0.144	0.000
y	0.144	2.423	0.000
z	0.000	0.000	1.269

<r²>	20.423
(<r²>)^1/2	4.519

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

using model chemistry: HF/TZVP

States and conformations

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