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	hartrees
Energy at 0K	-148.668899
Energy at 298.15K
HF Energy	-148.668899
Nuclear repulsion energy	34.143538

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'	4146	3385	2.90	62.45	0.12	0.22
2	A'	2057	1679	21.56	11.73	0.69	0.82
3	A'	807	659	196.24	4.32	0.74	0.85
4	A'	732	598	67.23	0.18	0.38	0.55
5	A"	4392	3586	1.11	32.04	0.75	0.86
6	A"	887	724	8.98	11.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.058	-0.671	0.000
O2	0.058	0.921	0.000
H3	-0.464	-0.997	0.775
H4	-0.464	-0.997	-0.775

	O1	O2	H3	H4
O1		1.5917	0.9896	0.9896
O2	1.5917		2.1334	2.1334
H3	0.9896	2.1334		1.5493
H4	0.9896	2.1334	1.5493

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	109.252		O2	O1	H4	109.252
H3	O1	H4	103.027

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

using model chemistry: HF/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	-0.241
2	O	-0.253
3	H	0.247
4	H	0.247

	x	y	z	Total
	-1.785	-3.170	0.000	3.638
CHELPG
AIM
ESP

	x	y	z
x	0.265	0.285	0.000
y	0.285	1.121	0.000
z	0.000	0.000	0.794

<r²>	19.713
(<r²>)^1/2	4.440

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

using model chemistry: HF/STO-3G

States and conformations

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