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	hartrees
Energy at 0K	-151.316995
Energy at 298.15K
HF Energy	-151.201287
Nuclear repulsion energy	35.126609

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'	3678	3491	74.00	59.14	0.11	0.20
2	A'	1671	1586	104.92	5.75	0.60	0.75
3	A'	902	856	95.22	5.21	0.52	0.69
4	A'	663	629	124.84	4.97	0.22	0.36
5	A"	3799	3606	164.19	29.30	0.75	0.86
6	A"	853	810	0.33	6.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.062	-0.672	0.000
O2	0.062	0.882	0.000
H3	-0.495	-0.842	0.780
H4	-0.495	-0.842	-0.780

	O1	O2	H3	H4
O1		1.5535	0.9738	0.9738
O2	1.5535		1.9726	1.9726
H3	0.9738	1.9726		1.5601
H4	0.9738	1.9726	1.5601

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	100.080		O2	O1	H4	100.080
H3	O1	H4	106.465

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

using model chemistry: B2PLYP/6-31G*

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	-0.481
2	O	-0.463
3	H	0.472
4	H	0.472

	x	y	z	Total
	-2.256	-4.046	0.000	4.632
CHELPG
AIM
ESP

	x	y	z
x	0.921	0.187	-0.001
y	0.187	2.138	-0.000
z	-0.001	-0.000	1.197

<r²>	19.701
(<r²>)^1/2	4.439

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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