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 CH3NO (nitrosomethane)

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-169.376157
Energy at 298.15K-169.379794
HF Energy-168.838850
Nuclear repulsion energy69.552108
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 MP4/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' 3173 3068        
2 A' 3046 2945        
3 A' 1526 1476        
4 A' 1445 1397        
5 A' 1359 1314        
6 A' 1137 1099        
7 A' 853 825        
8 A' 570 551        
9 A" 3155 3051        
10 A" 1454 1406        
11 A" 957 926        
12 A" 134 130        

Unscaled Zero Point Vibrational Energy (zpe) 9405.2 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 9093.8 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 MP4/cc-pVDZ
ABC
1.95619 0.37787 0.33712

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.958 -0.567 0.000
N2 0.000 0.586 0.000
O3 1.170 0.218 0.000
H4 -0.416 -1.530 0.000
H5 -1.598 -0.455 0.894
H6 -1.598 -0.455 -0.894

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.49872.26801.10451.10541.1054
N21.49871.22642.15582.10612.1061
O32.26801.22642.36012.98552.9855
H41.10452.15582.36011.83061.8306
H51.10542.10612.98551.83061.7886
H61.10542.10612.98551.83061.7886

picture of nitrosomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 112.282 N2 C1 H4 110.907
N2 C1 H5 106.979 N2 C1 H6 106.979
H4 C1 H5 111.861 H4 C1 H6 111.861
H5 C1 H6 107.995
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability