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	hartrees
Energy at 0K	-151.484729
Energy at 298.15K
HF Energy	-151.484729
Nuclear repulsion energy	35.787600

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'	3722	3722	55.15	69.31	0.07	0.12
2	A'	1600	1600	89.17	4.88	0.59	0.74
3	A'	912	912	82.44	5.78	0.41	0.58
4	A'	689	689	101.43	2.34	0.16	0.28
5	A"	3819	3819	176.18	23.86	0.75	0.86
6	A"	880	880	0.15	4.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.059	-0.650	0.000
O2	0.059	0.864	0.000
H3	-0.476	-0.856	0.778
H4	-0.476	-0.856	-0.778

	O1	O2	H3	H4
O1		1.5134	0.9670	0.9670
O2	1.5134		1.9625	1.9625
H3	0.9670	1.9625		1.5565
H4	0.9670	1.9625	1.5565

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.344		O2	O1	H4	102.344
H3	O1	H4	107.181

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

using model chemistry: B3PW91/Def2TZVPP

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	0.029
2	O	-0.526
3	H	0.249
4	H	0.249

	x	y	z	Total
	-2.021	-4.318	0.000	4.768
CHELPG
AIM
ESP

	x	y	z
x	1.338	0.158	0.000
y	0.158	2.548	0.000
z	0.000	0.000	1.542

<r²>	19.446
(<r²>)^1/2	4.410

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

using model chemistry: B3PW91/Def2TZVPP

States and conformations

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