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	hartrees
Energy at 0K	-190.733869
Energy at 298.15K	-190.726718
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3763	86.75
2	A	3567	3526	279.71
3	A	2941	2907	72.91
4	A	2862	2829	67.26
5	A	1746	1726	90.29
6	A	1588	1570	100.29
7	A	1483	1466	16.61
8	A	1228	1214	5.00
9	A	1155	1142	7.65
10	A	530	524	115.40
11	A	377	372	144.28
12	A	193	191	30.45
13	A	181	179	0.07
14	A	80	79	48.03
15	A	50	49	173.63

Atom	x (Å)	y (Å)	z (Å)
H1	-1.045	-0.415	-0.000
O2	-1.821	0.187	-0.000
O3	0.893	-0.682	-0.000
H4	-2.602	-0.391	0.001
C5	1.332	0.460	0.000
H6	0.654	1.345	0.000
H7	2.431	0.655	-0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9824	1.9561	1.5574	2.5328	2.4460	3.6367
O2	0.9824		2.8500	0.9714	3.1651	2.7326	4.2778
O3	1.9561	2.8500		3.5071	1.2237	2.0413	2.0381
H4	1.5574	0.9714	3.5071		4.0250	3.6897	5.1405
C5	2.5328	3.1651	1.2237	4.0250		1.1150	1.1160
H6	2.4460	2.7326	2.0413	3.6897	1.1150		1.9062
H7	3.6367	4.2778	2.0381	5.1405	1.1160	1.9062

Number	Element	Mulliken
1	H	0.374
2	O	-0.756
3	O	-0.302
4	H	0.356
5	C	0.022
6	H	0.165
7	H	0.139

All results from a given calculation for H₂OH₂CO (water formaldehyde dimer)

using model chemistry: PBEPBEultrafine_cp/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.346	0.266	0.003	1.372
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OH2CO (water formaldehyde dimer)

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

States and conformations

All results from a given calculation for H₂OH₂CO (water formaldehyde dimer)