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	hartrees
Energy at 0K	-152.063289
Energy at 298.15K	-152.065982
HF Energy	-152.063289
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.403618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4188	3802	105.73
2	A'	4108	3730	28.69
3	A'	4073	3698	198.97
4	A'	1803	1637	76.05
5	A'	1772	1609	89.22
6	A'	348	316	101.25
7	A'	173	157	14.65
8	A'	142	129	283.17
9	A"	4205	3818	93.03
10	A"	608	552	180.04
11	A"	154	140	47.15
12	A"	119	108	132.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.023	0.611	0.000
O2	-0.001	1.561	0.000
O3	-0.001	-1.423	0.000
H4	0.909	1.820	0.000
H5	-0.461	-1.770	0.752
H6	-0.461	-1.770	-0.752

	H1	O2	O3	H4	H5	H6
H1		0.9504	2.0342	1.4983	2.5436	2.5436
O2	0.9504		2.9842	0.9458	3.4459	3.4459
O3	2.0342	2.9842		3.3678	0.9473	0.9473
H4	1.4983	0.9458	3.3678		3.9150	3.9150
H5	2.5436	3.4459	0.9473	3.9150		1.5040
H6	2.5436	3.4459	0.9473	3.9150	1.5040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.403	H1	O3	H5	111.845
H1	O3	H6	111.845	O2	H1	O3	177.869
H5	O3	H6	105.088

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

using model chemistry: HF/cc-pVDZ

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	0.153
2	O	-0.330
3	O	-0.284
4	H	0.139
5	H	0.161
6	H	0.161

	x	y	z	Total
	-0.041	-2.968	0.000	2.969
CHELPG
AIM
ESP

	x	y	z
x	1.447	0.301	0.000
y	0.301	1.738	0.000
z	0.000	0.000	1.406

<r²>	55.027
(<r²>)^1/2	7.418

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

using model chemistry: HF/cc-pVDZ

States and conformations

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