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	hartrees
Energy at 0K	-152.149423
Energy at 298.15K	-152.152705
HF Energy	-152.149423
Nuclear repulsion energy	37.793715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3771	75.84
2	A'	3730	3675	19.26
3	A'	3444	3392	707.94
4	A'	1560	1536	24.11
5	A'	1540	1517	150.96
6	A'	473	466	67.57
7	A'	274	270	110.10
8	A'	209	206	262.56
9	A"	3853	3796	115.63
10	A"	831	819	146.81
11	A"	202	199	57.32
12	A"	163	160	177.48

Atom	x (Å)	y (Å)	z (Å)
H1	0.103	0.424	0.000
O2	-0.000	1.410	0.000
O3	-0.000	-1.288	0.000
H4	0.897	1.783	0.000
H5	-0.497	-1.592	0.781
H6	-0.497	-1.592	-0.781

	H1	O2	O3	H4	H5	H6
H1		0.9911	1.7149	1.5735	2.2441	2.2441
O2	0.9911		2.6975	0.9713	3.1417	3.1417
O3	1.7149	2.6975		3.1986	0.9741	0.9741
H4	1.5735	0.9713	3.1986		3.7340	3.7340
H5	2.2441	3.1417	0.9741	3.7340		1.5612
H6	2.2441	3.1417	0.9741	3.7340	1.5612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.597	H1	O3	H5	110.061
H1	O3	H6	110.061	O2	H1	O3	170.585
H5	O3	H6	106.517

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

using model chemistry: SVWN/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	0.425
2	O	-0.794
3	O	-0.791
4	H	0.359
5	H	0.400
6	H	0.400

	x	y	z	Total
	-0.028	-3.101	0.000	3.101
CHELPG
AIM
ESP

	x	y	z
x	2.133	0.163	0.000
y	0.163	2.929	0.000
z	0.000	0.000	2.297

<r²>	47.933
(<r²>)^1/2	6.923

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

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

States and conformations

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