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All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: MP4/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-169.548260
Energy at 298.15K-169.551926
HF Energy-168.889796
Nuclear repulsion energy69.935116
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-pVTZ
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' 3151 3054        
2 A' 3035 2942        
3 A' 1504 1458        
4 A' 1453 1409        
5 A' 1370 1328        
6 A' 1146 1111        
7 A' 858 832        
8 A' 569 551        
9 A" 3134 3037        
10 A" 1468 1422        
11 A" 973 943        
12 A" 146 141        

Unscaled Zero Point Vibrational Energy (zpe) 9403.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 9114.2 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/cc-pVTZ
ABC
1.99721 0.38067 0.33998

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.957 -0.561 0.000
N2 0.000 0.579 0.000
O3 1.168 0.215 0.000
H4 -0.427 -1.515 0.000
H5 -1.588 -0.445 0.883
H6 -1.588 -0.445 -0.883

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.48852.26191.09051.09151.0915
N21.48851.22342.13682.08582.0858
O32.26191.22342.35272.96832.9683
H41.09052.13682.35271.80841.8084
H51.09152.08582.96831.80841.7654
H61.09152.08582.96831.80841.7654

picture of nitrosomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 112.671 N2 C1 H4 110.958
N2 C1 H5 106.887 N2 C1 H6 106.887
H4 C1 H5 111.945 H4 C1 H6 111.945
H5 C1 H6 107.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability