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	hartrees
Energy at 0K	-152.132800
Energy at 298.15K	-152.135357
HF Energy	-152.132800
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.172659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4213	3819	122.92
2	A'	4127	3741	21.65
3	A'	4088	3705	186.18
4	A'	1770	1604	74.73
5	A'	1752	1588	99.93
6	A'	316	286	113.17
7	A'	157	142	204.03
8	A'	136	123	77.55
9	A"	4225	3830	105.76
10	A"	560	508	176.52
11	A"	137	124	107.58
12	A"	117	106	68.77

Atom	x (Å)	y (Å)	z (Å)
H1	0.148	0.570	0.000
O2	0.005	1.505	0.000
O3	0.005	-1.415	0.000
H4	0.860	1.891	0.000
H5	-0.540	-1.590	0.749
H6	-0.540	-1.590	-0.749

	H1	O2	O3	H4	H5	H6
H1		0.9459	1.9907	1.5011	2.3873	2.3873
O2	0.9459		2.9206	0.9389	3.2306	3.2306
O3	1.9907	2.9206		3.4156	0.9420	0.9420
H4	1.5011	0.9389	3.4156		3.8262	3.8262
H5	2.3873	3.2306	0.9420	3.8262		1.4971
H6	2.3873	3.2306	0.9420	3.8262	1.4971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.575	H1	O3	H5	103.082
H1	O3	H6	103.082	O2	H1	O3	167.176
H5	O3	H6	105.240

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

using model chemistry: HF/Def2TZVPP

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	0.255
2	O	-0.492
3	O	-0.460
4	H	0.220
5	H	0.238
6	H	0.238

	x	y	z	Total
	0.211	-3.008	0.000	3.015
CHELPG
AIM
ESP

	x	y	z
x	1.909	0.191	0.000
y	0.191	2.268	0.000
z	0.000	0.000	1.914

<r²>	57.031
(<r²>)^1/2	7.552

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

using model chemistry: HF/Def2TZVPP

States and conformations

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