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	hartrees
Energy at 0K	-152.203887
Energy at 298.15K	-152.206908
HF Energy	-152.203887
Nuclear repulsion energy	37.744507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3762	54.62
2	A'	3717	3673	19.84
3	A'	3444	3404	623.63
4	A'	1544	1526	24.17
5	A'	1524	1506	108.84
6	A'	442	437	71.15
7	A'	265	262	51.76
8	A'	163	161	311.97
9	A"	3829	3785	99.39
10	A"	780	771	143.52
11	A"	161	159	211.33
12	A"	113	111	7.60

Atom	x (Å)	y (Å)	z (Å)
H1	0.235	0.510	0.000
O2	0.003	1.461	0.000
O3	0.003	-1.385	0.000
H4	0.852	1.929	0.000
H5	-0.568	-1.524	0.775
H6	-0.568	-1.524	-0.775

	H1	O2	O3	H4	H5	H6
H1		0.9793	1.9096	1.5473	2.3206	2.3206
O2	0.9793		2.8467	0.9695	3.1371	3.1371
O3	1.9096	2.8467		3.4214	0.9729	0.9729
H4	1.5473	0.9695	3.4214		3.8137	3.8137
H5	2.3206	3.1371	0.9729	3.8137		1.5500
H6	2.3206	3.1371	0.9729	3.8137	1.5500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.111	H1	O3	H5	102.309
H1	O3	H6	102.309	O2	H1	O3	159.285
H5	O3	H6	105.615

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

using model chemistry: LSDA/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	0.270
2	O	-0.592
3	O	-0.568
4	H	0.269
5	H	0.310
6	H	0.310

	x	y	z	Total
	-0.085	-3.160	0.000	3.161
CHELPG
AIM
ESP

	x	y	z
x	1.948	0.311	0.000
y	0.311	2.583	0.000
z	0.000	0.000	1.930

<r²>	48.048
(<r²>)^1/2	6.932

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

using model chemistry: LSDA/TZVP

States and conformations

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