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

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-132.636009
Energy at 298.15K-132.641509
HF Energy-132.308867
Nuclear repulsion energy70.752129
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 QCISD/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' 3134 3012 38.30      
2 A' 3076 2957 22.00      
3 A' 2988 2872 49.85      
4 A' 2977 2861 30.46      
5 A' 1666 1602 14.58      
6 A' 1574 1513 17.53      
7 A' 1525 1466 1.31      
8 A' 1478 1420 7.36      
9 A' 1258 1209 5.01      
10 A' 1143 1099 2.30      
11 A' 873 839 8.24      
12 A' 476 458 6.29      
13 A" 3104 2983 17.92      
14 A" 1562 1502 3.24      
15 A" 1150 1105 0.07      
16 A" 1069 1027 23.36      
17 A" 700 673 0.70      
18 A" 218 210 7.89      

Unscaled Zero Point Vibrational Energy (zpe) 14985.9 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 14403.0 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 QCISD/3-21G*
ABC
1.70550 0.33993 0.29957

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.103 -0.448 0.000
N2 0.000 0.575 0.000
C3 1.211 0.134 0.000
H4 -0.730 -1.489 0.000
H5 -1.722 -0.281 0.891
H6 -1.722 -0.281 -0.891
H7 1.486 -0.933 0.000
H8 2.040 0.844 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.50492.38661.10511.09751.09752.63413.3986
N21.50491.28902.18922.11922.11922.11702.0577
C32.38661.28902.53043.09323.09321.10161.0912
H41.10512.18922.53041.79871.79872.28503.6216
H51.09752.11923.09321.79871.78233.39224.0261
H61.09752.11923.09321.79871.78233.39224.0261
H72.63412.11701.10162.28503.39223.39221.8609
H83.39862.05771.09123.62164.02614.02611.8609

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 117.141 N2 C1 H4 113.131
N2 C1 H5 108.018 N2 C1 H6 108.018
N2 C3 H7 124.450 N2 C3 H8 119.424
H4 C1 H5 109.492 H4 C1 H6 109.492
H5 C1 H6 108.581 H7 C3 H8 116.125
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability