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	hartrees
Energy at 0K	-151.474573
Energy at 298.15K
HF Energy	-151.474573
Nuclear repulsion energy	35.722074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3725	3582	56.92
2	A'	1602	1541	89.64
3	A'	905	870	78.76
4	A'	683	657	108.78
5	A"	3821	3675	179.23
6	A"	865	832	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	0.060	-0.653	0.000
O2	0.060	0.866	0.000
H3	-0.480	-0.852	0.777
H4	-0.480	-0.852	-0.777

	O1	O2	H3	H4
O1		1.5182	0.9670	0.9670
O2	1.5182		1.9608	1.9608
H3	0.9670	1.9608		1.5545
H4	0.9670	1.9608	1.5545

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.885		O2	O1	H4	101.885
H3	O1	H4	106.991

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.002
2	O	-0.491
3	H	0.247
4	H	0.247

	x	y	z	Total
	-2.020	-4.195	0.000	4.657
CHELPG
AIM
ESP

	x	y	z
x	1.208	0.168	0.000
y	0.168	2.442	0.000
z	0.000	0.000	1.435

<r²>	19.382
(<r²>)^1/2	4.402

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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