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	hartrees
Energy at 0K	-190.735244
Energy at 298.15K	-190.737998
Nuclear repulsion energy	30.879838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3807	3763	87.19
2	A	3576	3536	276.96
3	A	2939	2906	77.54
4	A	2861	2828	64.43
5	A	1747	1727	92.55
6	A	1590	1572	99.95
7	A	1485	1468	14.94
8	A	1228	1214	4.92
9	A	1155	1142	7.81
10	A	519	513	117.82
11	A	366	362	144.88
12	A	184	182	33.31
13	A	172	170	0.07
14	A	77	76	47.57
15	A	34	33	175.04

Atom	x (Å)	y (Å)	z (Å)
H1	1.059	-0.403	-0.000
O2	1.843	0.188	-0.000
O3	-0.901	-0.681	-0.000
H4	2.615	-0.401	0.000
C5	-1.348	0.458	0.000
H6	-0.677	1.349	0.000
H7	-2.448	0.647	-0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9818	1.9796	1.5564	2.5561	2.4660	3.6604
O2	0.9818		2.8784	0.9714	3.2023	2.7745	4.3154
O3	1.9796	2.8784		3.5274	1.2235	2.0420	2.0384
H4	1.5564	0.9714	3.5274		4.0553	3.7285	5.1705
C5	2.5561	3.2023	1.2235	4.0553		1.1151	1.1161
H6	2.4660	2.7745	2.0420	3.7285	1.1151		1.9052
H7	3.6604	4.3154	2.0384	5.1705	1.1161	1.9052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.658	H1	O3	C5	103.340
O2	H1	O3	151.088	O3	C5	H6	121.592
O3	C5	H7	121.137	H6	C5	H7	117.271

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

using model chemistry: PBEPBEultrafine_cp_opt/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
	-1.384	0.253	0.001	1.407
CHELPG
AIM
ESP

	x	y	z
x	2.539	0.287	-0.000
y	0.287	3.173	0.000
z	-0.000	0.000	1.385

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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