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	hartrees
Energy at 0K	-149.299559
Energy at 298.15K
HF Energy	-149.299559
Nuclear repulsion energy	35.212183

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'	3166	2796	365.53	277.18	0.12	0.21
2	A'	1793	1583	23.27	28.74	0.48	0.65
3	A'	1068	943	66.13	11.16	0.69	0.82
4	A'	733	647	23.59	19.00	0.21	0.34
5	A"	3288	2903	112.34	204.88	0.75	0.86
6	A"	979	864	39.30	38.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.062	-0.619	0.000
O2	0.062	0.869	0.000
H3	-0.499	-1.001	0.795
H4	-0.499	-1.001	-0.795

	O1	O2	H3	H4
O1		1.4877	1.0456	1.0456
O2	1.4877		2.1082	2.1082
H3	1.0456	2.1082		1.5897
H4	1.0456	2.1082	1.5897

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	111.460		O2	O1	H4	111.460
H3	O1	H4	98.958

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

using model chemistry: B1B95/STO-3G

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	-0.128
2	O	-0.333
3	H	0.231
4	H	0.231

	x	y	z	Total
	-1.716	-3.532	0.000	3.927
CHELPG
AIM
ESP

	x	y	z
x	0.379	0.529	0.000
y	0.529	1.691	0.000
z	0.000	0.000	0.988

<r²>	18.687
(<r²>)^1/2	4.323

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

using model chemistry: B1B95/STO-3G

States and conformations

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