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	hartrees
Energy at 0K	-152.139292
Energy at 298.15K	-152.141822
HF Energy	-152.139292
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.142345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4208	3823	134.38
2	A'	4124	3746	20.42
3	A'	4081	3707	191.50
4	A'	1768	1606	75.41
5	A'	1751	1591	103.29
6	A'	307	279	97.59
7	A'	152	138	171.63
8	A'	131	119	102.34
9	A"	4221	3835	112.76
10	A"	556	505	152.84
11	A"	139	127	90.36
12	A"	114	104	77.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.559	0.000
O2	0.004	1.491	0.000
O3	0.004	-1.405	0.000
H4	0.850	1.899	0.000
H5	-0.542	-1.573	0.749
H6	-0.542	-1.573	-0.749

	H1	O2	O3	H4	H5	H6
H1		0.9466	1.9711	1.5032	2.3692	2.3692
O2	0.9466		2.8965	0.9388	3.2019	3.2019
O3	1.9711	2.8965		3.4108	0.9419	0.9419
H4	1.5032	0.9388	3.4108		3.8152	3.8152
H5	2.3692	3.2019	0.9419	3.8152		1.4979
H6	2.3692	3.2019	0.9419	3.8152	1.4979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.744	H1	O3	H5	103.083
H1	O3	H6	103.083	O2	H1	O3	165.220
H5	O3	H6	105.334

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

using model chemistry: HF/aug-cc-pVQZ

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	0.267
2	O	-0.571
3	O	-0.557
4	H	0.285
5	H	0.288
6	H	0.288

	x	y	z	Total
	0.258	-2.969	0.000	2.980
CHELPG
AIM
ESP

	x	y	z
x	2.344	0.121	0.000
y	0.121	2.667	0.000
z	0.000	0.000	2.382

<r²>	57.315
(<r²>)^1/2	7.571

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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