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 CH2NCH3 (N-methylmethanimine)

using model chemistry: MP2/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 MP2/cc-pVTZ
 hartrees
Energy at 0K-133.655545
Energy at 298.15K-133.661087
HF Energy-133.110415
Nuclear repulsion energy72.246942
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/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' 3204 3042 23.15      
2 A' 3138 2980 21.76      
3 A' 3048 2894 51.27      
4 A' 3028 2875 44.82      
5 A' 1699 1613 14.46      
6 A' 1524 1447 21.56      
7 A' 1491 1415 0.18      
8 A' 1442 1369 2.37      
9 A' 1246 1183 15.46      
10 A' 1131 1074 0.26      
11 A' 987 937 11.79      
12 A' 492 467 5.22      
13 A" 3165 3005 11.32      
14 A" 1496 1421 4.81      
15 A" 1150 1092 1.19      
16 A" 1067 1013 18.65      
17 A" 704 668 0.76      
18 A" 214 203 7.00      

Unscaled Zero Point Vibrational Energy (zpe) 15111.9 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 14348.7 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/cc-pVTZ
ABC
1.74400 0.35996 0.31567

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.068 -0.404 0.000
N2 0.000 0.558 0.000
C3 1.181 0.103 0.000
H4 -0.732 -1.450 0.000
H5 -1.693 -0.239 0.875
H6 -1.693 -0.239 -0.875
H7 1.421 -0.966 0.000
H8 2.016 0.797 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.43762.30571.09841.08841.08842.55113.3093
N21.43761.26612.13772.06612.06612.08392.0299
C32.30571.26612.46453.02433.02431.09581.0852
H41.09842.13772.46451.77671.77672.20643.5497
H51.08842.06613.02431.77671.75073.31533.9491
H61.08842.06613.02431.77671.75073.31533.9491
H72.55112.08391.09582.20643.31533.31531.8610
H83.30932.02991.08523.54973.94913.94911.8610

picture of N-methylmethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 116.891 N2 C1 H4 114.240
N2 C1 H5 108.968 N2 C1 H6 108.968
N2 C3 H7 123.683 N2 C3 H8 119.182
H4 C1 H5 108.677 H4 C1 H6 108.677
H5 C1 H6 107.073 H7 C3 H8 117.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability