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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-133.284665
Energy at 298.15K-133.290218
HF Energy-132.994443
Nuclear repulsion energy71.300961
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/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' 3247 3037 35.42      
2 A' 3148 2944 26.76      
3 A' 3090 2889 46.46      
4 A' 3042 2845 43.36      
5 A' 1766 1651 19.14      
6 A' 1588 1485 21.16      
7 A' 1560 1459 0.41      
8 A' 1523 1425 2.70      
9 A' 1294 1210 6.87      
10 A' 1170 1094 2.15      
11 A' 960 898 10.19      
12 A' 483 452 5.93      
13 A" 3178 2972 20.43      
14 A" 1564 1462 4.57      
15 A" 1189 1112 0.29      
16 A" 1106 1034 25.53      
17 A" 715 669 0.56      
18 A" 218 204 10.36      

Unscaled Zero Point Vibrational Energy (zpe) 15419.9 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 14420.7 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 CID/6-31G
ABC
1.77536 0.34262 0.30354

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.099 -0.433 0.000
N2 0.000 0.554 0.000
C3 1.210 0.133 0.000
H4 -0.747 -1.478 0.000
H5 -1.718 -0.263 0.885
H6 -1.718 -0.263 -0.885
H7 1.489 -0.928 0.000
H8 2.024 0.854 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.47712.37741.10211.09431.09432.63403.3771
N21.47711.28142.16482.09882.09882.10082.0457
C32.37741.28142.53493.08543.08541.09761.0865
H41.10212.16482.53491.79001.79002.30173.6209
H51.09432.09883.08541.79001.77093.39294.0044
H61.09432.09883.08541.79001.77093.39294.0044
H72.63402.10081.09762.30173.39293.39291.8608
H83.37712.04571.08653.62094.00444.00441.8608

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 118.879 N2 C1 H4 113.333
N2 C1 H5 108.501 N2 C1 H6 108.501
N2 C3 H7 123.848 N2 C3 H8 119.294
H4 C1 H5 109.169 H4 C1 H6 109.169
H5 C1 H6 108.034 H7 C3 H8 116.858
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability