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	hartrees
Energy at 0K	-190.953137
Energy at 298.15K	-190.955918
Nuclear repulsion energy	31.127249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3905	3765	105.27
2	A	3710	3577	228.17
3	A	3031	2922	70.60
4	A	2947	2841	55.13
5	A	1802	1737	105.43
6	A	1624	1566	105.89
7	A	1534	1479	18.62
8	A	1270	1224	7.98
9	A	1204	1161	5.78
10	A	514	495	133.83
11	A	362	349	142.17
12	A	182	175	32.68
13	A	168	162	0.01
14	A	71	69	50.09
15	A	57	55	182.81

Atom	x (Å)	y (Å)	z (Å)
H1	1.081	-0.400	-0.000
O2	1.857	0.186	-0.000
O3	-0.903	-0.673	-0.000
H4	2.632	-0.387	0.001
C5	-1.362	0.452	0.000
H6	-0.709	1.343	0.000
H7	-2.455	0.624	-0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9722	2.0031	1.5508	2.5875	2.4983	3.6810
O2	0.9722		2.8907	0.9638	3.2301	2.8146	4.3336
O3	2.0031	2.8907		3.5468	1.2143	2.0247	2.0219
H4	1.5508	0.9638	3.5468		4.0812	3.7622	5.1860
C5	2.5875	3.2301	1.2143	4.0812		1.1048	1.1058
H6	2.4983	2.8146	2.0247	3.7622	1.1048		1.8876
H7	3.6810	4.3336	2.0219	5.1860	1.1058	1.8876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.461	H1	O3	C5	104.380
O2	H1	O3	150.762	O3	C5	H6	121.552
O3	C5	H7	121.180	H6	C5	H7	117.269

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

using model chemistry: B3LYPultrafine_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
	-1.402	0.349	0.001	1.445
CHELPG
AIM
ESP

	x	y	z
x	2.416	0.302	-0.000
y	0.302	3.055	0.000
z	-0.000	0.000	1.354

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-31+G**

States and conformations

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