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	hartrees
Energy at 0K	-75.973965
Energy at 298.15K	-75.975062
HF Energy	-75.973965
Nuclear repulsion energy	8.834990

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	3418	3298	13.63	90.56	0.21	0.34
2	A₁	1692	1633	36.79	13.90	0.48	0.64
3	B₂	3558	3433	1.54	42.85	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.123
H2	0.785	-0.491
H3	-0.785	-0.491

	O1	H2	H3
O1		0.9963	0.9963
H2	0.9963		1.5698
H3	0.9963	1.5698

Number	Element	Mulliken
1	O	-0.639
2	H	0.319
3	H	0.319

All results from a given calculation for H₂O (Water)

using model chemistry: B3LYP/3-21G

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>	5.359
(<r²>)^1/2	2.315

All results from a given calculation for H2O (Water)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for H₂O (Water)