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	hartrees
Energy at 0K	-151.393630
Energy at 298.15K
HF Energy	-151.393630
Nuclear repulsion energy	35.935013

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'	3722	3722	50.30	105.03	0.06	0.11
2	A'	1605	1605	86.11	3.74	0.67	0.80
3	A'	932	932	92.06	5.48	0.28	0.44
4	A'	716	716	92.05	1.49	0.31	0.47
5	A"	3816	3816	179.12	28.12	0.75	0.86
6	A"	916	916	0.03	3.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.059	-0.645	0.000
O2	0.059	0.859	0.000
H3	-0.474	-0.857	0.779
H4	-0.474	-0.857	-0.779

	O1	O2	H3	H4
O1		1.5041	0.9672	0.9672
O2	1.5041		1.9581	1.9581
H3	0.9672	1.9581		1.5577
H4	0.9672	1.9581	1.5577

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.636		O2	O1	H4	102.636
H3	O1	H4	107.278

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

using model chemistry: HSEh1PBE/daug-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	0.166
2	O	-0.662
3	H	0.248
4	H	0.248

	x	y	z	Total
	-1.935	-4.304	0.000	4.719
CHELPG
AIM
ESP

	x	y	z
x	2.179	0.157	0.000
y	0.157	3.031	0.000
z	0.000	0.000	2.318

<r²>	19.506
(<r²>)^1/2	4.417

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

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