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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-132.599657
Energy at 298.15K-132.605214
HF Energy-132.310910
Nuclear repulsion energy71.285862
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 CID/3-21G*
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' 3213 2989 37.95      
2 A' 3152 2933 21.54      
3 A' 3075 2862 42.27      
4 A' 3056 2843 29.86      
5 A' 1744 1623 18.15      
6 A' 1609 1497 19.53      
7 A' 1574 1464 0.85      
8 A' 1517 1412 5.38      
9 A' 1292 1202 5.97      
10 A' 1173 1091 2.09      
11 A' 913 850 9.23      
12 A' 485 451 6.93      
13 A" 3179 2958 17.31      
14 A" 1594 1483 3.83      
15 A" 1183 1101 0.00      
16 A" 1117 1039 25.30      
17 A" 720 670 0.75      
18 A" 225 209 8.87      

Unscaled Zero Point Vibrational Energy (zpe) 15409.4 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 14338.5 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 CID/3-21G*
ABC
1.75282 0.34342 0.30351

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.096 -0.449 0.000
N2 0.000 0.564 0.000
C3 1.203 0.142 0.000
H4 -0.728 -1.484 0.000
H5 -1.712 -0.283 0.886
H6 -1.712 -0.283 -0.886
H7 1.486 -0.916 0.000
H8 2.022 0.855 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.49222.37401.09901.09191.09192.62373.3795
N21.49221.27512.17372.10562.10562.09692.0428
C32.37401.27512.52483.07683.07681.09501.0855
H41.09902.17372.52481.78831.78832.28553.6102
H51.09192.10563.07681.78831.77133.37854.0030
H61.09192.10563.07681.78831.77133.37854.0030
H72.62372.09691.09502.28553.37853.37851.8500
H83.37952.04281.08553.61024.00304.00301.8500

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 117.947 N2 C1 H4 113.170
N2 C1 H5 108.145 N2 C1 H6 108.145
N2 C3 H7 124.269 N2 C3 H8 119.641
H4 C1 H5 109.424 H4 C1 H6 109.424
H5 C1 H6 108.418 H7 C3 H8 116.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability