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

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-133.554643
Energy at 298.15K-133.560185
HF Energy-133.087032
Nuclear repulsion energy72.009495
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 CCD/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' 3176 3033 31.76      
2 A' 3107 2967 29.05      
3 A' 3037 2900 50.37      
4 A' 3011 2876 39.80      
5 A' 1756 1677 14.66      
6 A' 1541 1472 21.78      
7 A' 1509 1441 0.20      
8 A' 1478 1411 0.81      
9 A' 1271 1214 14.00      
10 A' 1144 1093 0.58      
11 A' 997 952 11.71      
12 A' 504 482 5.39      
13 A" 3131 2990 19.66      
14 A" 1510 1442 5.94      
15 A" 1160 1108 0.94      
16 A" 1059 1012 22.50      
17 A" 705 673 0.90      
18 A" 209 199 7.20      

Unscaled Zero Point Vibrational Energy (zpe) 15150.8 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 14470.5 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 CCD/6-311G*
ABC
1.74154 0.35671 0.31335

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.075 -0.420 0.000
N2 0.000 0.565 0.000
C3 1.186 0.113 0.000
H4 -0.717 -1.462 0.000
H5 -1.702 -0.256 0.883
H6 -1.702 -0.256 -0.883
H7 1.432 -0.959 0.000
H8 2.020 0.817 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.45802.32321.10111.09511.09512.56383.3332
N21.45801.26932.14962.08532.08532.09092.0360
C32.32321.26932.47043.04243.04241.10011.0911
H41.10112.14962.47041.78971.78972.20683.5615
H51.09512.08533.04241.78971.76533.33063.9729
H61.09512.08533.04241.78971.76533.33063.9729
H72.56382.09091.10012.20683.33063.33061.8707
H83.33322.03601.09113.56153.97293.97291.8707

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 116.654 N2 C1 H4 113.545
N2 C1 H5 108.696 N2 C1 H6 108.696
N2 C3 H7 123.734 N2 C3 H8 119.024
H4 C1 H5 109.155 H4 C1 H6 109.155
H5 C1 H6 107.414 H7 C3 H8 117.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability