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

using model chemistry: CISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-133.505459
Energy at 298.15K-133.511044
HF Energy-133.088085
Nuclear repulsion energy72.387053
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/6-311G*
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' 3240 2998 33.89      
2 A' 3170 2933 32.45      
3 A' 3102 2870 55.95      
4 A' 3074 2844 44.83      
5 A' 1814 1679 21.41      
6 A' 1577 1459 23.84      
7 A' 1545 1430 0.16      
8 A' 1513 1400 1.42      
9 A' 1302 1204 16.91      
10 A' 1172 1085 0.50      
11 A' 1022 946 13.48      
12 A' 509 471 5.92      
13 A" 3194 2955 23.40      
14 A" 1546 1431 5.62      
15 A" 1191 1102 1.10      
16 A" 1104 1022 21.27      
17 A" 722 668 0.97      
18 A" 215 199 7.67      

Unscaled Zero Point Vibrational Energy (zpe) 15505.0 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 14346.8 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/6-311G*
ABC
1.77638 0.35895 0.31600

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.071 -0.421 0.000
N2 0.000 0.558 0.000
C3 1.181 0.120 0.000
H4 -0.716 -1.457 0.000
H5 -1.695 -0.258 0.878
H6 -1.695 -0.258 -0.878
H7 1.434 -0.946 0.000
H8 2.008 0.823 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.45042.31591.09571.08951.08952.55913.3207
N21.45041.25992.13852.07612.07612.07762.0258
C32.31591.25992.46703.03123.03121.09481.0857
H41.09572.13852.46701.77981.77982.21003.5527
H51.08952.07613.03121.77981.75553.32203.9569
H61.08952.07613.03121.77981.75553.32203.9569
H72.55912.07761.09482.21003.32203.32201.8596
H83.32072.02581.08573.55273.95693.95691.8596

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 117.230 N2 C1 H4 113.529
N2 C1 H5 108.825 N2 C1 H6 108.825
N2 C3 H7 123.695 N2 C3 H8 119.272
H4 C1 H5 109.067 H4 C1 H6 109.067
H5 C1 H6 107.348 H7 C3 H8 117.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability