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	hartrees
Energy at 0K	-152.876420
Energy at 298.15K	-152.879182
Nuclear repulsion energy	36.352035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3899	3758	92.74
2	A	3805	3668	13.57
3	A	3701	3567	312.91
4	A	1629	1570	55.44
5	A	1612	1554	116.41
6	A	371	357	82.15
7	A	189	182	207.81
8	A	147	141	177.93
9	A	3923	3782	81.61
10	A	636	613	162.72
11	A	156	150	157.86
12	A	123	119	67.83

Atom	x (Å)	y (Å)	z (Å)
H1	0.101	0.560	0.000
O2	-0.001	1.527	0.000
O3	-0.001	-1.403	0.000
H4	0.893	1.889	0.000
H5	-0.488	-1.719	0.772
H6	-0.488	-1.719	-0.772
X7	0.995	0.921	0.000
X8	-0.975	-2.034	0.000

	H1	O2	O3	H4	H5	H6	X7	X8
H1		0.9728	1.9658	1.5469	2.4769	2.4769	0.9641	2.8083
O2	0.9728		2.9306	0.9641	3.3718	3.3718	1.1656	3.6921
O3	1.9658	2.9306		3.4114	0.9658	0.9658	2.5292	1.1606
H4	1.5469	0.9641	3.4114		3.9392	3.9392	0.9728	4.3449
H5	2.4769	3.3718	0.9658	3.9392		1.5441	3.1250	0.9658
H6	2.4769	3.3718	0.9658	3.9392	1.5441		3.1250	0.9658
X7	0.9641	1.1656	2.5292	0.9728	3.1250	3.1250		3.5520
X8	2.8083	3.6921	1.1606	4.3449	0.9658	0.9658	3.5520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.004	H1	O3	H5	110.624
H1	O3	H6	110.624	O2	H1	O3	170.988
H5	O3	H6	106.141

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

using model chemistry: B3LYPultrafine_cp_opt/6-31+G**

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	0.403
2	O	-0.662
3	O	-0.617
4	H	0.273
5	H	0.302
6	H	0.302

	x	y	z	Total
	0.021	-2.812	0.000	2.812
CHELPG
AIM
ESP

	x	y	z
x	0.990	-0.002	0.000
y	-0.002	0.992	0.000
z	0.000	0.000	1.166

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-31+G**

States and conformations

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