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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-133.566228
Energy at 298.15K-133.571793
HF Energy-133.072582
Nuclear repulsion energy72.177169
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 MP3=FULL/6-31+G**
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' 3278 3054 25.54      
2 A' 3193 2975 27.02      
3 A' 3128 2914 48.51      
4 A' 3091 2879 48.68      
5 A' 1785 1662 16.18      
6 A' 1569 1462 19.01      
7 A' 1537 1432 0.50      
8 A' 1499 1396 1.09      
9 A' 1288 1200 13.39      
10 A' 1160 1081 0.68      
11 A' 1006 937 11.24      
12 A' 504 470 4.05      
13 A" 3219 2999 15.90      
14 A" 1535 1430 4.59      
15 A" 1173 1093 2.19      
16 A" 1080 1006 23.12      
17 A" 712 663 0.34      
18 A" 214 199 8.59      

Unscaled Zero Point Vibrational Energy (zpe) 15484.8 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 14425.6 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 MP3=FULL/6-31+G**
ABC
1.75360 0.35767 0.31424

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.070 -0.410 0.000
N2 0.000 0.558 0.000
C3 1.183 0.108 0.000
H4 -0.731 -1.452 0.000
H5 -1.694 -0.246 0.875
H6 -1.694 -0.246 -0.875
H7 1.426 -0.957 0.000
H8 2.014 0.801 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.44252.31171.09611.08671.08672.55483.3130
N21.44251.26562.13872.06872.06872.07992.0286
C32.31171.26562.46953.02763.02761.09231.0818
H41.09612.13872.46951.77411.77412.21283.5513
H51.08672.06873.02761.77411.74913.31683.9507
H61.08672.06873.02761.77411.74913.31683.9507
H72.55482.07991.09232.21283.31683.31681.8536
H83.31302.02861.08183.55133.95073.95071.8536

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 117.073 N2 C1 H4 114.114
N2 C1 H5 108.938 N2 C1 H6 108.938
N2 C3 H7 123.636 N2 C3 H8 119.374
H4 C1 H5 108.730 H4 C1 H6 108.730
H5 C1 H6 107.168 H7 C3 H8 116.990
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability