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	hartrees
Energy at 0K	-151.332070
Energy at 298.15K
HF Energy	-151.212293
Nuclear repulsion energy	35.155734

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'	3754	3754	69.80	59.06	0.10	0.19
2	A'	1621	1621	101.81	5.61	0.60	0.75
3	A'	863	863	77.43	5.43	0.49	0.66
4	A'	644	644	146.52	4.52	0.21	0.35
5	A"	3875	3875	165.90	27.59	0.75	0.86
6	A"	804	804	0.24	6.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.061	-0.672	0.000
O2	0.061	0.883	0.000
H3	-0.491	-0.841	0.778
H4	-0.491	-0.841	-0.778

	O1	O2	H3	H4
O1		1.5550	0.9689	0.9689
O2	1.5550		1.9701	1.9701
H3	0.9689	1.9701		1.5555
H4	0.9689	1.9701	1.5555

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	100.020		O2	O1	H4	100.020
H3	O1	H4	106.778

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for H2OO (water oxide)

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

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