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	hartrees
Energy at 0K	-150.664639
Energy at 298.15K	-150.668317
HF Energy	-150.664639
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.545476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3365	101.20
2	A'	3658	3265	32.75
3	A'	3507	3130	490.30
4	A'	2059	1838	3.51
5	A'	1979	1766	7.27
6	A'	629	562	48.30
7	A'	398	356	96.54
8	A'	336	300	84.38
9	A"	3881	3463	17.59
10	A"	941	840	67.14
11	A"	382	341	4.61
12	A"	115	103	96.00

Atom	x (Å)	y (Å)	z (Å)
H1	0.044	0.353	0.000
O2	0.011	1.392	0.000
O3	0.011	-1.259	0.000
H4	1.022	1.562	0.000
H5	-0.618	-1.488	0.775
H6	-0.618	-1.488	-0.775

	H1	O2	O3	H4	H5	H6
H1		1.0398	1.6122	1.5557	2.1036	2.1036
O2	1.0398		2.6511	1.0262	3.0476	3.0476
O3	1.6122	2.6511		2.9974	1.0232	1.0232
H4	1.5557	1.0262	2.9974		3.5486	3.5486
H5	2.1036	3.0476	1.0232	3.5486		1.5495
H6	2.1036	3.0476	1.0232	3.5486	1.5495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	97.703	H1	O3	H5	103.661
H1	O3	H6	103.661	O2	H1	O3	176.962
H5	O3	H6	98.434

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

using model chemistry: B3LYP/STO-3G

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	0.150
2	O	-0.365
3	O	-0.277
4	H	0.113
5	H	0.190
6	H	0.190

	x	y	z	Total
	-0.641	-2.861	0.000	2.932
CHELPG
AIM
ESP

	x	y	z
x	1.032	0.510	0.000
y	0.510	1.216	0.000
z	0.000	0.000	0.825

<r²>	44.986
(<r²>)^1/2	6.707

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

using model chemistry: B3LYP/STO-3G

States and conformations

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