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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP3=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-169.370537
Energy at 298.15K-169.374477
HF Energy-168.858888
Nuclear repulsion energy 
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 MP3=FULL/cc-pVDZ
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' 3919 3685 88.93      
2 A' 3312 3114 4.81      
3 A' 3179 2989 2.76      
4 A' 1752 1648 1.53      
5 A' 1478 1390 24.30      
6 A' 1390 1307 68.90      
7 A' 1208 1136 12.77      
8 A' 979 920 93.02      
9 A' 542 509 5.86      
10 A" 980 922 33.07      
11 A" 811 762 3.52      
12 A" 415 390 132.18      

Unscaled Zero Point Vibrational Energy (zpe) 9982.2 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 9386.2 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 MP3=FULL/cc-pVDZ
ABC
2.27090 0.39881 0.33924

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.136 -0.048 0.000
N2 0.000 0.540 0.000
O3 -1.032 -0.389 0.000
H4 1.233 -1.141 0.000
H5 2.021 0.591 0.000
H6 -1.814 0.171 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27982.19521.09721.09172.9585
N21.27981.38932.08512.02191.8511
O32.19521.38932.38643.20710.9621
H41.09722.08512.38641.90343.3174
H51.09172.02193.20711.90343.8582
H62.95851.85110.96213.31743.8582

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.597 N2 C1 H4 122.423
N2 C1 H5 116.769 N2 O3 H6 102.332
H4 C1 H5 120.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability