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	hartrees
Energy at 0K	-151.378206
Energy at 298.15K
HF Energy	-151.378206
Nuclear repulsion energy	35.322280

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	3559	50.05	56.54	0.05	0.10
2	A'	1557	1546	88.03	5.93	0.66	0.80
3	A'	882	875	51.96	7.25	0.47	0.64
4	A'	589	585	108.16	2.15	0.14	0.25
5	A"	3679	3654	171.22	14.31	0.75	0.86
6	A"	755	750	0.87	3.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.063	-0.666	0.000
O2	0.063	0.874	0.000
H3	-0.500	-0.833	0.781
H4	-0.500	-0.833	-0.781

	O1	O2	H3	H4
O1		1.5393	0.9775	0.9775
O2	1.5393		1.9598	1.9598
H3	0.9775	1.9598		1.5626
H4	0.9775	1.9598	1.5626

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	99.868		O2	O1	H4	99.868
H3	O1	H4	106.126

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

using model chemistry: PBEPBEultrafine/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	-0.016
2	O	-0.498
3	H	0.257
4	H	0.257

	x	y	z	Total
	-2.049	-4.172	0.000	4.648
CHELPG
AIM
ESP

	x	y	z
x	1.271	0.172	0.000
y	0.172	2.481	0.000
z	0.000	0.000	1.508

<r²>	19.716
(<r²>)^1/2	4.440

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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