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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-133.555986
Energy at 298.15K-133.561534
HF Energy-133.072267
Nuclear repulsion energy72.016480
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/6-31+G**
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' 3256 3068 26.73      
2 A' 3172 2989 28.52      
3 A' 3108 2929 50.78      
4 A' 3071 2894 47.95      
5 A' 1768 1666 16.46      
6 A' 1562 1472 17.86      
7 A' 1530 1442 0.31      
8 A' 1493 1407 1.27      
9 A' 1281 1207 12.79      
10 A' 1155 1088 0.81      
11 A' 998 940 11.40      
12 A' 501 472 3.98      
13 A" 3197 3013 16.88      
14 A" 1530 1442 4.24      
15 A" 1168 1101 2.31      
16 A" 1075 1013 22.26      
17 A" 706 666 0.30      
18 A" 210 197 8.42      

Unscaled Zero Point Vibrational Energy (zpe) 15390.2 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 14502.2 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 CCD/6-31+G**
ABC
1.74722 0.35594 0.31279

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.078 -0.418 0.000
N2 0.000 0.565 0.000
C3 1.190 0.111 0.000
H4 -0.719 -1.454 0.000
H5 -1.701 -0.254 0.879
H6 -1.701 -0.254 -0.879
H7 1.426 -0.957 0.000
H8 2.022 0.805 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.45892.32831.09611.09001.09002.56153.3327
N21.45891.27382.14342.08242.08242.08652.0365
C32.32831.27382.46813.04333.04331.09391.0843
H41.09612.14342.46811.78241.78242.20223.5524
H51.09002.08243.04331.78241.75803.32383.9695
H61.09002.08243.04331.78241.75803.32383.9695
H72.56152.08651.09392.20223.32383.32381.8608
H83.33272.03651.08433.55243.96953.96951.8608

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 116.703 N2 C1 H4 113.286
N2 C1 H5 108.704 N2 C1 H6 108.704
N2 C3 H7 123.406 N2 C3 H8 119.239
H4 C1 H5 109.242 H4 C1 H6 109.242
H5 C1 H6 107.499 H7 C3 H8 117.355
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability