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All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: MP4=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-169.495374
Energy at 298.15K-169.499025
HF Energy-168.869460
Nuclear repulsion energy69.835637
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=FULL/6-311G**
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' 3162 3040        
2 A' 3046 2929        
3 A' 1525 1467        
4 A' 1463 1407        
5 A' 1386 1332        
6 A' 1153 1109        
7 A' 864 831        
8 A' 576 553        
9 A" 3147 3026        
10 A" 1472 1416        
11 A" 978 941        
12 A" 132 127        

Unscaled Zero Point Vibrational Energy (zpe) 9452.1 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 9088.2 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 MP4=FULL/6-311G**
ABC
1.98498 0.37971 0.33914

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.957 -0.566 0.000
N2 0.000 0.581 0.000
O3 1.167 0.219 0.000
H4 -0.420 -1.521 0.000
H5 -1.588 -0.452 0.889
H6 -1.588 -0.452 -0.889

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.49382.26431.09521.09601.0960
N21.49381.22202.14332.09272.0927
O32.26431.22202.35472.97182.9718
H41.09522.14332.35471.81551.8155
H51.09602.09272.97181.81551.7770
H61.09602.09272.97181.81551.7770

picture of nitrosomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 112.585 N2 C1 H4 110.819
N2 C1 H5 106.810 N2 C1 H6 106.810
H4 C1 H5 111.903 H4 C1 H6 111.903
H5 C1 H6 108.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability