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	hartrees
Energy at 0K	-151.427733
Energy at 298.15K
HF Energy	-151.427733
Nuclear repulsion energy	35.261718

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'	3583	3583	39.92	122.65	0.07	0.13
2	A'	1567	1567	79.63	4.34	0.69	0.82
3	A'	903	903	79.53	9.47	0.30	0.46
4	A'	624	624	68.93	1.39	0.56	0.72
5	A"	3689	3689	153.56	29.19	0.75	0.86
6	A"	832	832	0.20	3.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.062	-0.666	0.000
O2	0.062	0.877	0.000
H3	-0.499	-0.843	0.779
H4	-0.499	-0.843	-0.779

	O1	O2	H3	H4
O1		1.5428	0.9765	0.9765
O2	1.5428		1.9696	1.9696
H3	0.9765	1.9696		1.5586
H4	0.9765	1.9696	1.5586

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	100.432		O2	O1	H4	100.432
H3	O1	H4	105.892

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

using model chemistry: B97D3/daug-cc-pVDZ

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	-0.670
2	O	-0.372
3	H	0.521
4	H	0.521

	x	y	z	Total
	-1.969	-4.273	0.000	4.704
CHELPG
AIM
ESP

	x	y	z
x	2.432	0.155	0.000
y	0.155	3.240	0.000
z	0.000	0.000	2.552

<r²>	20.099
(<r²>)^1/2	4.483

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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