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	hartrees
Energy at 0K	-75.315580
Energy at 298.15K	-75.316679
HF Energy	-75.315580
Nuclear repulsion energy	8.651252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3710	3261	63.09	38.12	0.17	0.28
2	A₁	2037	1791	3.48	9.43	0.74	0.85
3	B₂	3939	3462	43.30	19.06	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.135
H2	0.766	-0.538
H3	-0.766	-0.538

	O1	H2	H3
O1		1.0194	1.0194
H2	1.0194		1.5312
H3	1.0194	1.5312

Number	Element	Mulliken
1	O	-0.312
2	H	0.156
3	H	0.156

All results from a given calculation for H₂O (Water)

using model chemistry: mPW1PW91/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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<r²>	5.226
(<r²>)^1/2	2.286

All results from a given calculation for H2O (Water)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for H₂O (Water)