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	hartrees
Energy at 0K	-152.787745
Energy at 298.15K	-152.790740
HF Energy	-152.787745
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.160183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3599	44.24
2	A'	3645	3506	0.05
3	A'	3469	3337	327.04
4	A'	1658	1595	72.28
5	A'	1621	1559	95.66
6	A'	444	427	125.71
7	A'	236	227	19.34
8	A'	162	156	414.17
9	A"	3802	3658	40.47
10	A"	782	752	261.08
11	A"	164	158	233.82
12	A"	121	117	6.72

Atom	x (Å)	y (Å)	z (Å)
H1	0.155	0.523	0.000
O2	0.003	1.496	0.000
O3	0.003	-1.410	0.000
H4	0.867	1.954	0.000
H5	-0.537	-1.583	0.800
H6	-0.537	-1.583	-0.800

	H1	O2	O3	H4	H5	H6
H1		0.9845	1.9384	1.5984	2.3564	2.3564
O2	0.9845		2.9053	0.9773	3.2265	3.2265
O3	1.9384	2.9053		3.4725	0.9808	0.9808
H4	1.5984	0.9773	3.4725		3.8884	3.8884
H5	2.3564	3.2265	0.9808	3.8884		1.5992
H6	2.3564	3.2265	0.9808	3.8884	1.5992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	109.121	H1	O3	H5	102.662
H1	O3	H6	102.662	O2	H1	O3	166.695
H5	O3	H6	109.233

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	0.392
2	O	-0.789
3	O	-0.710
4	H	0.337
5	H	0.385
6	H	0.385

	x	y	z	Total
	0.025	-3.613	0.000	3.613
CHELPG
AIM
ESP

	x	y	z
x	1.307	0.526	0.000
y	0.526	1.852	0.000
z	0.000	0.000	1.266

<r²>	49.652
(<r²>)^1/2	7.046

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)