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

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-132.602053
Energy at 298.15K-132.607605
HF Energy-132.310782
Nuclear repulsion energy71.236202
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 CISD/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' 3206 2995 38.40      
2 A' 3146 2939 21.77      
3 A' 3066 2864 45.58      
4 A' 3048 2848 30.09      
5 A' 1736 1622 18.17      
6 A' 1607 1501 19.81      
7 A' 1570 1467 0.95      
8 A' 1514 1415 6.39      
9 A' 1290 1205 6.15      
10 A' 1171 1094 2.07      
11 A' 908 849 9.56      
12 A' 483 452 6.97      
13 A" 3173 2965 17.67      
14 A" 1592 1488 3.70      
15 A" 1181 1104 0.01      
16 A" 1114 1041 25.06      
17 A" 719 672 0.76      
18 A" 224 210 8.79      

Unscaled Zero Point Vibrational Energy (zpe) 15373.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 14365.2 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 CISD/3-21G*
ABC
1.75019 0.34293 0.30305

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.097 -0.449 0.000
N2 0.000 0.565 0.000
C3 1.204 0.142 0.000
H4 -0.728 -1.485 0.000
H5 -1.713 -0.282 0.886
H6 -1.713 -0.282 -0.886
H7 1.487 -0.916 0.000
H8 2.023 0.855 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.49332.37591.09931.09211.09212.62603.3816
N21.49331.27632.17472.10662.10662.09882.0441
C32.37591.27632.52613.07873.07871.09551.0858
H41.09932.17472.52611.78891.78892.28723.6117
H51.09212.10663.07871.78891.77193.38084.0051
H61.09212.10663.07871.78891.77193.38084.0051
H72.62602.09881.09552.28723.38083.38081.8506
H83.38162.04411.08583.61174.00514.00511.8506

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 117.933 N2 C1 H4 113.149
N2 C1 H5 108.134 N2 C1 H6 108.134
N2 C3 H7 124.291 N2 C3 H8 119.631
H4 C1 H5 109.437 H4 C1 H6 109.437
H5 C1 H6 108.436 H7 C3 H8 116.079
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability