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	hartrees
Energy at 0K	-151.316194
Energy at 298.15K
HF Energy	-151.316194
Nuclear repulsion energy	35.355563

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'	3590	3553	46.40	59.86	0.07	0.14
2	A'	1563	1547	90.27	4.47	0.57	0.72
3	A'	877	868	44.86	7.67	0.35	0.52
4	A'	508	502	122.03	1.56	0.68	0.81
5	A"	3693	3655	149.66	22.51	0.75	0.86
6	A"	676	669	0.20	5.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.063	-0.666	0.000
O2	0.063	0.872	0.000
H3	-0.505	-0.827	0.779
H4	-0.505	-0.827	-0.779

	O1	O2	H3	H4
O1		1.5379	0.9777	0.9777
O2	1.5379		1.9537	1.9537
H3	0.9777	1.9537		1.5589
H4	0.9777	1.9537	1.5589

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	99.492		O2	O1	H4	99.492
H3	O1	H4	105.738

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.258
2	O	-0.467
3	H	0.362
4	H	0.362

	x	y	z	Total
	-2.028	-4.041	0.000	4.521
CHELPG
AIM
ESP

	x	y	z
x	1.244	0.179	0.000
y	0.179	2.271	0.000
z	0.000	0.000	1.473

<r²>	19.415
(<r²>)^1/2	4.406

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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