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	hartrees
Energy at 0K	-149.310924
Energy at 298.15K
HF Energy	-149.310924
Nuclear repulsion energy	35.249945

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'	3165	2781	388.56	275.09	0.12	0.21
2	A'	1799	1581	24.11	27.96	0.49	0.66
3	A'	1081	950	63.52	11.43	0.68	0.81
4	A'	737	647	25.91	18.47	0.20	0.33
5	A"	3275	2878	124.02	209.02	0.75	0.86
6	A"	984	865	41.00	39.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.063	-0.617	0.000
O2	0.063	0.868	0.000
H3	-0.501	-1.001	0.794
H4	-0.501	-1.001	-0.794

	O1	O2	H3	H4
O1		1.4849	1.0466	1.0466
O2	1.4849		2.1069	2.1069
H3	1.0466	2.1069		1.5889
H4	1.0466	2.1069	1.5889

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	111.492		O2	O1	H4	111.492
H3	O1	H4	98.759

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

using model chemistry: mPW1PW91/STO-3G

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	-0.122
2	O	-0.333
3	H	0.228
4	H	0.228

	x	y	z	Total
	-1.704	-3.514	0.000	3.905
CHELPG
AIM
ESP

	x	y	z
x	0.382	0.535	0.000
y	0.535	1.704	0.000
z	0.000	0.000	0.990

<r²>	18.665
(<r²>)^1/2	4.320

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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