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	hartrees
Energy at 0K	-152.121260
Energy at 298.15K	-152.123924
HF Energy	-152.121260
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.363528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4201	3817	109.84
2	A'	4117	3741	25.42
3	A'	4070	3698	204.57
4	A'	1751	1591	85.14
5	A'	1733	1575	97.29
6	A'	326	296	167.30
7	A'	166	151	93.35
8	A'	147	134	203.31
9	A"	4219	3834	103.33
10	A"	603	548	233.33
11	A"	150	136	128.98
12	A"	125	113	59.23

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.557	0.000
O2	0.004	1.491	0.000
O3	0.004	-1.404	0.000
H4	0.851	1.899	0.000
H5	-0.541	-1.576	0.752
H6	-0.541	-1.576	-0.752

	H1	O2	O3	H4	H5	H6
H1		0.9484	1.9672	1.5059	2.3700	2.3700
O2	0.9484		2.8941	0.9410	3.2038	3.2038
O3	1.9672	2.8941		3.4098	0.9443	0.9443
H4	1.5059	0.9410	3.4098		3.8183	3.8183
H5	2.3700	3.2038	0.9443	3.8183		1.5032
H6	2.3700	3.2038	0.9443	3.8183	1.5032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.698	H1	O3	H5	103.309
H1	O3	H6	103.309	O2	H1	O3	165.140
H5	O3	H6	105.484

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

using model chemistry: HF/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	0.306
2	O	-0.585
3	O	-0.585
4	H	0.270
5	H	0.297
6	H	0.297

	x	y	z	Total
	0.415	-3.469	0.000	3.493
CHELPG
AIM
ESP

	x	y	z
x	1.612	0.216	0.000
y	0.216	1.978	0.000
z	0.000	0.000	1.689

<r²>	55.884
(<r²>)^1/2	7.476

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

using model chemistry: HF/TZVP

States and conformations

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