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	hartrees
Energy at 0K	-151.415325
Energy at 298.15K
HF Energy	-151.415325
Nuclear repulsion energy	35.857711

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'	3760	3580	85.18	69.32	0.07	0.13
2	A'	1602	1525	114.72	2.79	0.75	0.86
3	A'	929	884	108.09	4.95	0.32	0.49
4	A'	759	723	125.36	4.34	0.26	0.41
5	A"	3875	3690	223.22	26.11	0.75	0.86
6	A"	933	888	2.77	5.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.058	-0.643	0.000
O2	0.058	0.862	0.000
H3	-0.461	-0.873	0.787
H4	-0.461	-0.873	-0.787

	O1	O2	H3	H4
O1		1.5049	0.9700	0.9700
O2	1.5049		1.9742	1.9742
H3	0.9700	1.9742		1.5742
H4	0.9700	1.9742	1.5742

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	103.702		O2	O1	H4	103.702
H3	O1	H4	108.470

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

using model chemistry: M06-2X/6-31+G**

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	-0.404
2	O	-0.491
3	H	0.447
4	H	0.447

	x	y	z	Total
	-2.118	-4.574	0.000	5.040
CHELPG
AIM
ESP

	x	y	z
x	1.426	0.134	0.000
y	0.134	2.469	0.000
z	0.000	0.000	1.600

<r²>	19.554
(<r²>)^1/2	4.422

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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