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	hartrees
Energy at 0K	-152.759119
Energy at 298.15K	-152.761914
HF Energy	-152.759119
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.596116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3772	3730	48.16
2	A'	3693	3652	9.07
3	A'	3536	3496	346.14
4	A'	1591	1574	31.02
5	A'	1572	1555	82.37
6	A'	386	381	80.71
7	A'	199	197	49.85
8	A'	151	149	262.94
9	A"	3802	3759	59.50
10	A"	662	655	148.41
11	A"	140	139	187.22
12	A"	123	122	9.29

Atom	x (Å)	y (Å)	z (Å)
H1	0.157	0.540	0.000
O2	0.005	1.508	0.000
O3	0.005	-1.414	0.000
H4	0.895	1.893	0.000
H5	-0.566	-1.590	0.769
H6	-0.566	-1.590	-0.769

	H1	O2	O3	H4	H5	H6
H1		0.9797	1.9600	1.5417	2.3765	2.3765
O2	0.9797		2.9219	0.9699	3.2419	3.2419
O3	1.9600	2.9219		3.4253	0.9732	0.9732
H4	1.5417	0.9699	3.4253		3.8543	3.8543
H5	2.3765	3.2419	0.9732	3.8543		1.5374
H6	2.3765	3.2419	0.9732	3.8543	1.5374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.513	H1	O3	H5	103.011
H1	O3	H6	103.011	O2	H1	O3	166.626
H5	O3	H6	104.339

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

using model chemistry: PBEPBE/TZVP

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	0.257
2	O	-0.549
3	O	-0.529
4	H	0.253
5	H	0.284
6	H	0.284

	x	y	z	Total
	-0.096	-2.967	0.000	2.968
CHELPG
AIM
ESP

	x	y	z
x	1.974	0.306	0.000
y	0.306	2.548	0.000
z	0.000	0.000	1.941

<r²>	52.672
(<r²>)^1/2	7.258

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

using model chemistry: PBEPBE/TZVP

States and conformations

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