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	hartrees
Energy at 0K	-76.456328
Energy at 298.15K	-76.457424
HF Energy	-76.456328
Nuclear repulsion energy	9.099672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3798	3691	4.73
2	A₁	1635	1588	73.76
3	B₂	3912	3801	61.98

Atom	y (Å)	z (Å)
O1	0.000	0.118
H2	0.765	-0.473
H3	-0.765	-0.473

	O1	H2	H3
O1		0.9672	0.9672
H2	0.9672		1.5304
H3	0.9672	1.5304

Number	Element	Mulliken
1	O	0.623
2	H	-0.312
3	H	-0.312

All results from a given calculation for H₂O (Water)

using model chemistry: B3LYP/Sadlej_pVTZ

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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<r²>	5.648
(<r²>)^1/2	2.377

All results from a given calculation for H2O (Water)

using model chemistry: B3LYP/Sadlej_pVTZ

States and conformations

All results from a given calculation for H₂O (Water)