return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS H all up 1A'
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-169.577456
Energy at 298.15K-169.581474
HF Energy-168.971851
Nuclear repulsion energy70.881256
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 MP2/6-311+G(3df,2p)
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' 3883 3663 99.57      
2 A' 3573 3371 16.95      
3 A' 3104 2928 38.27      
4 A' 1734 1636 194.30      
5 A' 1416 1336 8.05      
6 A' 1331 1255 169.29      
7 A' 1188 1121 30.09      
8 A' 1064 1004 211.27      
9 A' 616 581 1.50      
10 A" 1033 975 1.70      
11 A" 838 790 65.75      
12 A" 421 398 67.92      

Unscaled Zero Point Vibrational Energy (zpe) 10100.0 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 9528.4 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 MP2/6-311+G(3df,2p)
ABC
2.62328 0.37176 0.32561

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.377 0.000
O2 -1.004 -0.525 0.000
N3 1.198 -0.027 0.000
H4 -0.326 1.419 0.000
H5 -1.846 -0.063 0.000
H6 1.823 0.773 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.35011.26401.09211.89781.8658
O21.35012.25752.05930.96073.1113
N31.26402.25752.10123.04401.0156
H41.09212.05932.10122.12252.2449
H51.89780.96073.04402.12253.7634
H61.86583.11131.01562.24493.7634

picture of hydroxymethylimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 109.263 C1 N3 H6 109.374
O2 C1 N3 119.399 O2 C1 H4 114.548
N3 C1 H4 126.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability