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All results from a given calculation for CH2NCH3 (N-methylmethanimine)

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-133.294569
Energy at 298.15K-133.300086
HF Energy-132.992084
Nuclear repulsion energy70.800570
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=FULL/6-31G
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' 3224 3063 36.15      
2 A' 3132 2976 25.38      
3 A' 3046 2894 53.02      
4 A' 3008 2858 48.98      
5 A' 1663 1580 14.45      
6 A' 1571 1493 18.38      
7 A' 1527 1451 1.02      
8 A' 1497 1422 6.06      
9 A' 1264 1201 4.52      
10 A' 1150 1093 1.76      
11 A' 917 871 8.97      
12 A' 475 452 5.28      
13 A" 3169 3011 18.52      
14 A" 1551 1473 4.05      
15 A" 1169 1111 0.46      
16 A" 1079 1025 24.64      
17 A" 705 670 0.62      
18 A" 216 206 9.45      

Unscaled Zero Point Vibrational Energy (zpe) 15182.1 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 14424.5 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=FULL/6-31G
ABC
1.71732 0.34026 0.30009

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.106 -0.429 0.000
N2 0.000 0.569 0.000
C3 1.218 0.117 0.000
H4 -0.749 -1.475 0.000
H5 -1.724 -0.258 0.889
H6 -1.724 -0.258 -0.889
H7 1.479 -0.953 0.000
H8 2.043 0.828 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.48932.38721.10561.09611.09612.63713.3905
N21.48931.29932.17702.10892.10892.12192.0597
C32.38721.29932.53083.09673.09671.10131.0888
H41.10562.17702.53081.79511.79512.28813.6193
H51.09612.10893.09671.79511.77733.39604.0206
H61.09612.10893.09671.79511.77733.39604.0206
H72.63712.12191.10132.28813.39603.39601.8677
H83.39052.05971.08883.61934.02064.02061.8677

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 117.594 N2 C1 H4 113.226
N2 C1 H5 108.350 N2 C1 H6 108.350
N2 C3 H7 124.033 N2 C3 H8 118.932
H4 C1 H5 109.236 H4 C1 H6 109.236
H5 C1 H6 108.329 H7 C3 H8 117.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability