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	hartrees
Energy at 0K	-151.385716
Energy at 298.15K
HF Energy	-151.250258
Nuclear repulsion energy	35.370792

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'	3695	3695	61.28	90.36	0.05	0.09
2	A'	1600	1600	87.50	2.56	0.74	0.85
3	A'	914	914	95.50	4.62	0.29	0.45
4	A'	689	689	89.25	4.93	0.25	0.40
5	A"	3804	3804	181.47	23.25	0.75	0.86
6	A"	891	891	0.04	2.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.061	-0.663	0.000
O2	0.061	0.875	0.000
H3	-0.490	-0.847	0.778
H4	-0.490	-0.847	-0.778

	O1	O2	H3	H4
O1		1.5386	0.9713	0.9713
O2	1.5386		1.9684	1.9684
H3	0.9713	1.9684		1.5569
H4	0.9713	1.9684	1.5569

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	100.876		O2	O1	H4	100.876
H3	O1	H4	106.541

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for H2OO (water oxide)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

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