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	hartrees
Energy at 0K	-151.449716
Energy at 298.15K
HF Energy	-151.449716
Nuclear repulsion energy	35.148076

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'	3626	3478	56.38	66.99	0.10	0.18
2	A'	1664	1596	98.50	6.44	0.54	0.70
3	A'	897	861	74.72	6.71	0.47	0.64
4	A'	632	606	122.43	2.32	0.33	0.50
5	A"	3745	3593	142.53	31.94	0.75	0.86
6	A"	811	778	0.50	7.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.062	-0.669	0.000
O2	0.062	0.881	0.000
H3	-0.497	-0.845	0.781
H4	-0.497	-0.845	-0.781

	O1	O2	H3	H4
O1		1.5500	0.9764	0.9764
O2	1.5500		1.9746	1.9746
H3	0.9764	1.9746		1.5620
H4	0.9764	1.9746	1.5620

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	100.336		O2	O1	H4	100.336
H3	O1	H4	106.239

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

using model chemistry: TPSSh/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	-0.461
2	O	-0.473
3	H	0.467
4	H	0.467

	x	y	z	Total
	-2.238	-4.100	0.000	4.671
CHELPG
AIM
ESP

	x	y	z
x	0.935	0.189	0.000
y	0.189	2.105	0.000
z	0.000	0.000	1.217

<r²>	19.632
(<r²>)^1/2	4.431

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

using model chemistry: TPSSh/6-31G*

States and conformations

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