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All results from a given calculation for HOCH2CN (cyanomethanol)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (Cs)

Jump to S1C2
Vibrational Frequencies calculated at CID/3-21G*
Rotational Constants (cm-1) from geometry optimized at CID/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-205.982289
Energy at 298.15K-205.985817
HF Energy-205.610380
Nuclear repulsion energy101.074910
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3641 3388 8.08      
2 A 3199 2977 4.44      
3 A 3118 2901 20.91      
4 A 2424 2255 2.33      
5 A 1608 1496 3.60      
6 A 1463 1362 21.45      
7 A 1447 1347 6.57      
8 A 1306 1215 22.57      
9 A 1062 988 17.83      
10 A 1022 951 73.99      
11 A 910 847 31.61      
12 A 615 572 1.93      
13 A 455 424 43.09      
14 A 348 324 148.17      
15 A 238 222 7.03      

Unscaled Zero Point Vibrational Energy (zpe) 11427.7 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 10633.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CID/3-21G*
ABC
1.07643 0.15877 0.14356

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.557 0.610 0.037
C2 0.837 0.119 0.003
O3 -1.527 -0.462 -0.115
H4 -0.706 1.182 0.958
H5 -0.724 1.276 -0.809
H6 -1.456 -1.062 0.660
N7 1.918 -0.297 -0.018

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 N7
C11.47871.45321.09441.08881.99822.6368
C21.47872.43682.10302.10532.66131.1583
O31.45322.43682.12802.03570.98363.4503
H41.09442.10302.12801.76932.38533.1660
H51.08882.10532.03571.76932.85663.1740
H61.99822.66130.98362.38532.85663.5255
N72.63681.15833.45033.16603.17403.5255

picture of cyanomethanol state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N7 178.392 C1 O3 H6 108.641
C2 C1 O3 112.428 C2 C1 H4 108.713
C2 C1 H5 109.218 O3 C1 H4 112.534
O3 C1 H5 105.523 H4 C1 H5 108.273
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability