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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-132.631829
Energy at 298.15K-132.637340
HF Energy-132.309276
Nuclear repulsion energy70.851745
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/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' 3148 3011 37.62      
2 A' 3089 2955 21.80      
3 A' 3011 2880 41.29      
4 A' 2993 2863 29.82      
5 A' 1681 1608 14.49      
6 A' 1579 1510 16.67      
7 A' 1534 1468 1.08      
8 A' 1485 1420 4.65      
9 A' 1264 1209 4.58      
10 A' 1147 1097 2.36      
11 A' 882 844 7.53      
12 A' 480 459 6.19      
13 A" 3117 2981 17.25      
14 A" 1566 1498 3.51      
15 A" 1154 1104 0.03      
16 A" 1076 1029 24.14      
17 A" 703 672 0.65      
18 A" 218 209 8.07      

Unscaled Zero Point Vibrational Energy (zpe) 15063.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 14408.0 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 CCD/3-21G*
ABC
1.71161 0.34083 0.30042

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.101 -0.449 0.000
N2 0.000 0.574 0.000
C3 1.209 0.135 0.000
H4 -0.729 -1.488 0.000
H5 -1.720 -0.281 0.890
H6 -1.720 -0.281 -0.890
H7 1.484 -0.930 0.000
H8 2.037 0.845 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.50272.38311.10421.09701.09702.62973.3946
N21.50271.28632.18722.11702.11702.11282.0551
C32.38311.28632.52863.08953.08951.10021.0906
H41.10422.18722.52861.79731.79732.28273.6191
H51.09702.11703.08951.79731.78103.38784.0219
H61.09702.11703.08951.79731.78103.38784.0219
H72.62972.11281.10022.28273.38783.38781.8594
H83.39462.05511.09063.61914.02194.02191.8594

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 117.197 N2 C1 H4 113.188
N2 C1 H5 108.030 N2 C1 H6 108.030
N2 C3 H7 124.396 N2 C3 H8 119.451
H4 C1 H5 109.471 H4 C1 H6 109.471
H5 C1 H6 108.538 H7 C3 H8 116.153
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability