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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-132.604873
Energy at 298.15K-132.610398
HF Energy-132.308920
Nuclear repulsion energy70.821791
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 MP2/3-21G*
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' 3194 3039 38.19      
2 A' 3142 2989 19.72      
3 A' 3038 2890 44.38      
4 A' 3028 2880 38.14      
5 A' 1659 1578 13.20      
6 A' 1597 1519 17.27      
7 A' 1531 1456 1.14      
8 A' 1491 1418 10.20      
9 A' 1266 1204 4.03      
10 A' 1155 1099 1.74      
11 A' 876 833 7.97      
12 A' 478 455 6.17      
13 A" 3175 3020 15.70      
14 A" 1585 1508 3.40      
15 A" 1166 1109 0.06      
16 A" 1096 1042 24.38      
17 A" 712 677 0.84      
18 A" 224 213 8.08      

Unscaled Zero Point Vibrational Energy (zpe) 15205.6 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 14465.1 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 MP2/3-21G*
ABC
1.69633 0.34151 0.30039

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.102 -0.444 0.000
N2 0.000 0.579 0.000
C3 1.210 0.126 0.000
H4 -0.730 -1.481 0.000
H5 -1.718 -0.278 0.888
H6 -1.718 -0.278 -0.888
H7 1.477 -0.939 0.000
H8 2.040 0.829 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.50402.38191.10171.09311.09312.62613.3906
N21.50401.29212.18552.11502.11502.11762.0555
C32.38191.29212.51953.08613.08611.09791.0873
H41.10172.18552.51951.79201.79202.27253.6067
H51.09312.11503.08611.79201.77623.38074.0168
H61.09312.11503.08611.79201.77623.38074.0168
H72.62612.11761.09792.27253.38073.38071.8549
H83.39062.05551.08733.60674.01684.01681.8549

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 116.624 N2 C1 H4 113.112
N2 C1 H5 108.003 N2 C1 H6 108.003
N2 C3 H7 124.562 N2 C3 H8 119.258
H4 C1 H5 109.472 H4 C1 H6 109.472
H5 C1 H6 108.678 H7 C3 H8 116.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability