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	hartrees
Energy at 0K	-151.304248
Energy at 298.15K
HF Energy	-151.304248
Nuclear repulsion energy	35.151415

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'	3598	3549	52.73	61.46	0.08	0.15
2	A'	1565	1544	95.48	6.44	0.58	0.73
3	A'	852	841	34.74	7.61	0.40	0.57
4	A'	463	456	148.93	2.11	0.58	0.73
5	A"	3713	3662	149.62	24.49	0.75	0.86
6	A"	616	607	0.06	6.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.063	-0.672	0.000
O2	0.063	0.878	0.000
H3	-0.508	-0.824	0.781
H4	-0.508	-0.824	-0.781

	O1	O2	H3	H4
O1		1.5505	0.9794	0.9794
O2	1.5505		1.9577	1.9577
H3	0.9794	1.9577		1.5621
H4	0.9794	1.9577	1.5621

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	98.890		O2	O1	H4	98.890
H3	O1	H4	105.771

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

using model chemistry: PBEPBE/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	-0.258
2	O	-0.499
3	H	0.379
4	H	0.379

	x	y	z	Total
	-2.214	-4.154	0.000	4.707
CHELPG
AIM
ESP

	x	y	z
x	0.980	0.187	0.000
y	0.187	2.095	0.000
z	0.000	0.000	1.253

<r²>	19.613
(<r²>)^1/2	4.429

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

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

States and conformations

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