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	hartrees
Energy at 0K	-152.851492
Energy at 298.15K	-152.854254
HF Energy	-152.851492
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.856132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3879	3727	45.00
2	A'	3793	3645	9.25
3	A'	3688	3543	260.12
4	A'	1695	1628	66.84
5	A'	1661	1596	69.51
6	A'	443	425	31.87
7	A'	219	211	157.28
8	A'	147	141	238.32
9	A"	3901	3748	46.88
10	A"	671	645	116.43
11	A"	174	167	177.96
12	A"	36	35	34.92

Atom	x (Å)	y (Å)	z (Å)
H1	0.161	0.517	0.000
O2	0.007	1.478	0.000
O3	0.007	-1.405	0.000
H4	0.894	1.856	0.000
H5	-0.583	-1.480	0.763
H6	-0.583	-1.480	-0.763

	H1	O2	O3	H4	H5	H6
H1		0.9734	1.9287	1.5264	2.2635	2.2635
O2	0.9734		2.8835	0.9644	3.1111	3.1111
O3	1.9287	2.8835		3.3801	0.9668	0.9668
H4	1.5264	0.9644	3.3801		3.7272	3.7272
H5	2.2635	3.1111	0.9668	3.7272		1.5251
H6	2.2635	3.1111	0.9668	3.7272	1.5251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.940	H1	O3	H5	97.225
H1	O3	H6	97.225	O2	H1	O3	166.262
H5	O3	H6	104.143

All results from a given calculation for H₂OH₂O (water dimer)

using model chemistry: B3LYP/6-31G**

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	H	0.305
2	O	-0.662
3	O	-0.587
4	H	0.293
5	H	0.325
6	H	0.325

	x	y	z	Total
	-0.351	-1.992	0.000	2.023
CHELPG
AIM
ESP

	x	y	z
x	1.684	0.330	0.000
y	0.330	2.008	0.000
z	0.000	0.000	1.496

<r²>	51.541
(<r²>)^1/2	7.179

All results from a given calculation for H2OH2O (water dimer)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for H₂OH₂O (water dimer)