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	hartrees
Energy at 0K	-151.970909
Energy at 298.15K	-151.974200
HF Energy	-151.970909
Counterpoise corrected energy	-151.959597
CP Energy at 298.15K	-151.962675
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.246927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3583	3458	9.72
2	A	3515	3391	22.50
3	A	3452	3331	0.85
4	A	3261	3146	334.37
5	A	1750	1689	41.65
6	A	1685	1626	58.55
7	A	889	858	153.48
8	A	555	536	42.93
9	A	296	286	168.70
10	A	226	218	130.41
11	A	207	199	287.69
12	A	81	78	99.67

Atom	x (Å)	y (Å)	z (Å)
H1	0.070	0.511	0.000
O2	0.007	1.504	0.000
O3	0.007	-1.396	0.000
H4	0.942	1.833	0.000
H5	-0.560	-1.603	0.792
H6	-0.560	-1.603	-0.792

	H1	O2	O3	H4	H5	H6
H1		0.9949	1.9074	1.5840	2.3429	2.3429
O2	0.9949		2.8993	0.9918	3.2552	3.2552
O3	1.9074	2.8993		3.3611	0.9954	0.9954
H4	1.5840	0.9918	3.3611		3.8319	3.8319
H5	2.3429	3.2552	0.9954	3.8319		1.5841
H6	2.3429	3.2552	0.9954	3.8319	1.5841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.751	H1	O3	H5	103.087
H1	O3	H6	103.087	O2	H1	O3	174.489
H5	O3	H6	105.436

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	H	0.309
2	O	-0.712
3	O	-0.601
4	H	0.297
5	H	0.354
6	H	0.354

	x	y	z	Total
	-2.806	0.223	0.076	2.815
CHELPG
AIM
ESP

	x	y	z
x	1.762	-0.465	-0.149
y	-0.465	1.306	0.043
z	-0.149	0.043	1.183

<r²>	47.882
(<r²>)^1/2	6.920

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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