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	hartrees
Energy at 0K	-151.462836
Energy at 298.15K
HF Energy	-151.462836
Nuclear repulsion energy	35.556724

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'	3803	3637	76.09	49.47	0.10	0.17
2	A'	1600	1530	85.72	6.29	0.67	0.80
3	A'	892	853	99.76	4.85	0.59	0.74
4	A'	671	642	111.52	3.67	0.15	0.26
5	A"	3901	3732	175.42	20.89	0.75	0.86
6	A"	873	835	1.57	6.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.059	-0.655	0.000
O2	0.059	0.874	0.000
H3	-0.470	-0.876	0.775
H4	-0.470	-0.876	-0.775

	O1	O2	H3	H4
O1		1.5281	0.9635	0.9635
O2	1.5281		1.9852	1.9852
H3	0.9635	1.9852		1.5493
H4	0.9635	1.9852	1.5493

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	103.302		O2	O1	H4	103.302
H3	O1	H4	107.016

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

using model chemistry: wB97X-D/6-311G**

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	-0.214
2	O	-0.432
3	H	0.323
4	H	0.323

	x	y	z	Total
	-2.145	-4.282	0.000	4.789
CHELPG
AIM
ESP

	x	y	z
x	0.891	0.182	0.000
y	0.182	2.187	0.000
z	0.000	0.000	1.187

<r²>	19.472
(<r²>)^1/2	4.413

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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