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	hartrees
Energy at 0K	-152.939678
Energy at 298.15K	-152.942476
HF Energy	-152.939678
Counterpoise corrected energy	-76.466194
CP Energy at 298.15K	-76.468971
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.506774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3745	85.59
2	A'	3792	3668	10.39
3	A'	3676	3557	334.26
4	A'	1647	1593	38.50
5	A'	1628	1575	92.16
6	A'	363	352	52.19
7	A'	189	183	215.78
8	A'	159	154	63.17
9	A"	3891	3764	84.36
10	A"	626	606	94.48
11	A"	159	154	14.03
12	A"	130	126	152.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.171	0.537	0.000
O2	0.004	1.494	0.000
O3	0.004	-1.406	0.000
H4	0.875	1.903	0.000
H5	-0.559	-1.574	0.765
H6	-0.559	-1.574	-0.765

	H1	O2	O3	H4	H5	H6
H1		0.9714	1.9500	1.5366	2.3614	2.3614
O2	0.9714		2.8998	0.9618	3.2121	3.2121
O3	1.9500	2.8998		3.4214	0.9649	0.9649
H4	1.5366	0.9618	3.4214		3.8384	3.8384
H5	2.3614	3.2121	0.9649	3.8384		1.5299
H6	2.3614	3.2121	0.9649	3.8384	1.5299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.283	H1	O3	H5	102.945
H1	O3	H6	102.945	O2	H1	O3	165.206
H5	O3	H6	104.894

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.263
2	O	-0.417
3	O	-0.356
4	H	0.152
5	H	0.179
6	H	0.179

	x	y	z	Total
	-0.054	-2.632	0.000	2.632
CHELPG
AIM
ESP

	x	y	z
x	2.778	0.153	0.000
y	0.153	3.296	0.000
z	0.000	0.000	2.817

<r²>	53.900
(<r²>)^1/2	7.342

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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