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	hartrees
Energy at 0K	-152.947775
Energy at 298.15K	-152.950572
HF Energy	-152.947775
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.612953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3878	3757	74.36
2	A'	3799	3680	10.43
3	A'	3693	3578	310.86
4	A'	1656	1604	44.36
5	A'	1635	1584	88.87
6	A'	379	367	51.48
7	A'	187	181	148.89
8	A'	163	157	147.37
9	A"	3896	3774	77.00
10	A"	637	617	103.72
11	A"	149	144	42.62
12	A"	127	123	133.09

Atom	x (Å)	y (Å)	z (Å)
H1	0.054	0.564	0.000
O2	0.007	1.528	0.000
O3	0.007	-1.416	0.000
H4	0.919	1.826	0.000
H5	-0.543	-1.641	0.757
H6	-0.543	-1.641	-0.757

	H1	O2	O3	H4	H5	H6
H1		0.9650	1.9801	1.5301	2.4064	2.4064
O2	0.9650		2.9435	0.9593	3.3041	3.3041
O3	1.9801	2.9435		3.3674	0.9627	0.9627
H4	1.5301	0.9593	3.3674		3.8379	3.8379
H5	2.4064	3.3041	0.9627	3.8379		1.5144
H6	2.4064	3.3041	0.9627	3.8379	1.5144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.338	H1	O3	H5	104.324
H1	O3	H6	104.324	O2	H1	O3	175.882
H5	O3	H6	103.735

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

using model chemistry: B3LYP/cc-pVQZ

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	0.271
2	O	-0.547
3	O	-0.474
4	H	0.237
5	H	0.257
6	H	0.257

	x	y	z	Total
	-0.135	-2.541	0.000	2.544
CHELPG
AIM
ESP

	x	y	z
x	2.369	0.226	0.000
y	0.226	2.881	0.000
z	0.000	0.000	2.292

<r²>	53.336
(<r²>)^1/2	7.303

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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