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	hartrees
Energy at 0K	-151.419449
Energy at 298.15K
HF Energy	-151.419449
Nuclear repulsion energy	35.410240

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'	3749	3603	81.92	51.24	0.09	0.16
2	A'	1614	1551	84.84	5.35	0.65	0.79
3	A'	849	817	66.07	4.50	0.59	0.74
4	A'	634	609	133.29	3.13	0.13	0.23
5	A"	3849	3700	191.41	22.24	0.75	0.86
6	A"	810	778	0.09	5.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.062	-0.662	0.000
O2	0.062	0.875	0.000
H3	-0.492	-0.854	0.771
H4	-0.492	-0.854	-0.771

	O1	O2	H3	H4
O1		1.5371	0.9685	0.9685
O2	1.5371		1.9727	1.9727
H3	0.9685	1.9727		1.5420
H4	0.9685	1.9727	1.5420

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.443		O2	O1	H4	101.443
H3	O1	H4	105.514

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

using model chemistry: B1B95/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	0.049
2	O	-0.457
3	H	0.204
4	H	0.204

	x	y	z	Total
	-2.112	-4.072	0.000	4.587
CHELPG
AIM
ESP

	x	y	z
x	0.840	0.192	0.000
y	0.192	2.075	0.000
z	0.000	0.000	1.115

<r²>	19.412
(<r²>)^1/2	4.406

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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