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	hartrees
Energy at 0K	-151.463380
Energy at 298.15K
HF Energy	-151.463380
Nuclear repulsion energy	35.086968

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	3576	62.08	62.12	0.10	0.18
2	A'	1603	1540	99.64	5.99	0.58	0.74
3	A'	848	814	71.34	5.71	0.48	0.65
4	A'	610	586	148.97	2.65	0.24	0.39
5	A"	3834	3684	158.07	28.10	0.75	0.86
6	A"	766	736	0.28	6.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.061	-0.673	0.000
O2	0.061	0.885	0.000
H3	-0.490	-0.847	0.779
H4	-0.490	-0.847	-0.779

	O1	O2	H3	H4
O1		1.5576	0.9707	0.9707
O2	1.5576		1.9775	1.9775
H3	0.9707	1.9775		1.5587
H4	0.9707	1.9775	1.5587

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	100.331		O2	O1	H4	100.331
H3	O1	H4	106.822

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

using model chemistry: B3LYP/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	-0.293
2	O	-0.466
3	H	0.379
4	H	0.379

	x	y	z	Total
	-2.181	-4.053	0.000	4.603
CHELPG
AIM
ESP

	x	y	z
x	0.942	0.192	0.000
y	0.192	2.128	0.000
z	0.000	0.000	1.226

<r²>	19.703
(<r²>)^1/2	4.439

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

using model chemistry: B3LYP/6-31G**

States and conformations

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