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

using model chemistry: QCISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-133.512077
Energy at 298.15K-133.517609
HF Energy-133.059368
Nuclear repulsion energy71.829781
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3196 3044 34.09      
2 A' 3119 2971 29.34      
3 A' 3057 2911 48.65      
4 A' 3024 2880 40.80      
5 A' 1754 1670 18.54      
6 A' 1555 1481 17.91      
7 A' 1522 1449 0.53      
8 A' 1486 1415 2.65      
9 A' 1276 1215 11.78      
10 A' 1150 1095 0.90      
11 A' 993 945 11.46      
12 A' 498 475 5.38      
13 A" 3146 2996 20.91      
14 A" 1529 1456 3.34      
15 A" 1164 1108 0.80      
16 A" 1063 1012 18.44      
17 A" 705 671 0.80      
18 A" 212 202 7.59      

Unscaled Zero Point Vibrational Energy (zpe) 15223.4 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 14497.3 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/6-31G*
ABC
1.73109 0.35502 0.31178

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.079 -0.417 0.000
N2 0.000 0.567 0.000
C3 1.190 0.109 0.000
H4 -0.725 -1.461 0.000
H5 -1.705 -0.250 0.884
H6 -1.705 -0.250 -0.884
H7 1.436 -0.964 0.000
H8 2.029 0.808 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.46012.32911.10271.09641.09642.57363.3399
N21.46011.27552.15392.08722.08722.09932.0427
C32.32911.27552.47633.04853.04851.10081.0915
H41.10272.15392.47631.79181.79182.21723.5678
H51.09642.08723.04851.79181.76883.34043.9799
H61.09642.08723.04851.79181.76883.34043.9799
H72.57362.09931.10082.21723.34043.34041.8685
H83.33992.04271.09153.56783.97993.97991.8685

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 116.570 N2 C1 H4 113.644
N2 C1 H5 108.619 N2 C1 H6 108.619
N2 C3 H7 123.959 N2 C3 H8 119.109
H4 C1 H5 109.125 H4 C1 H6 109.125
H5 C1 H6 107.533 H7 C3 H8 116.932
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability