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	hartrees
Energy at 0K	-190.633225
Energy at 298.15K	-190.638552
HF Energy	-189.983824
Nuclear repulsion energy	81.484703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3830	3662
2	A	3068	2933
3	A	1553	1484
4	A	1426	1363
5	A	1233	1179
6	A	1055	1008
7	A	591	565
8	A	417	398
9	B	3829	3661
10	B	3124	2986
11	B	1495	1429
12	B	1395	1334
13	B	1096	1048
14	B	1044	998
15	B	412	394

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.537
O2	0.000	1.169	-0.248
O3	0.000	-1.169	-0.248
H4	-0.892	-0.075	1.163
H5	0.892	0.075	1.163
H6	-0.798	1.135	-0.790
H7	0.798	-1.135	-0.790

	C1	O2	O3	H4	H5	H6	H7
C1		1.4081	1.4081	1.0924	1.0924	1.9203	1.9203
O2	1.4081		2.3374	2.0820	1.9957	0.9649	2.4978
O3	1.4081	2.3374		1.9957	2.0820	2.4978	0.9649
H4	1.0924	2.0820	1.9957		1.7913	2.2997	2.7918
H5	1.0924	1.9957	2.0820	1.7913		2.7918	2.2997
H6	1.9203	0.9649	2.4978	2.2997	2.7918		2.7751
H7	1.9203	2.4978	0.9649	2.7918	2.2997	2.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	106.541	C1	O3	H7	106.541
O2	C1	O3	112.193	O2	C1	H4	112.120
O2	C1	H5	105.201	O3	C1	H4	105.201
O3	C1	H5	112.120	H4	C1	H5	110.141

All results from a given calculation for CH₂(OH)₂ (methanediol)

using model chemistry: CCSD(T)=FULL/TZVP

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
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All results from a given calculation for CH2(OH)2 (methanediol)

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

All results from a given calculation for CH₂(OH)₂ (methanediol)