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	hartrees
Energy at 0K	-151.354861
Energy at 298.15K
HF Energy	-151.354861
Nuclear repulsion energy	34.470101

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'	3694	3694	56.01	82.58	0.13	0.23
2	A'	1589	1589	115.27	9.51	0.53	0.69
3	A'	802	802	127.64	4.42	0.68	0.81
4	A'	667	667	236.65	4.58	0.12	0.21
5	A"	3849	3849	186.21	36.55	0.75	0.86
6	A"	844	844	10.73	9.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.051	-0.674	0.000
O2	0.051	0.911	0.000
H3	-0.405	-0.946	0.815
H4	-0.405	-0.946	-0.815

	O1	O2	H3	H4
O1		1.5851	0.9726	0.9726
O2	1.5851		2.0781	2.0781
H3	0.9726	2.0781		1.6309
H4	0.9726	2.0781	1.6309

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	106.191		O2	O1	H4	106.191
H3	O1	H4	113.947

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

using model chemistry: M06-2X/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	-0.535
2	O	-0.383
3	H	0.459
4	H	0.459

	x	y	z	Total
	-2.276	-4.353	0.000	4.912
CHELPG
AIM
ESP

	x	y	z
x	0.525	0.217	0.000
y	0.217	2.100	0.000
z	0.000	0.000	1.006

<r²>	20.370
(<r²>)^1/2	4.513

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

using model chemistry: M06-2X/6-31G

States and conformations

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