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

using model chemistry: MP2=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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-133.541610
Energy at 298.15K-133.547157
HF Energy-133.071899
Nuclear repulsion energy72.030992
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 MP2=FULL/6-31+G**
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' 3272 3073 23.33      
2 A' 3192 2998 23.85      
3 A' 3104 2915 55.65      
4 A' 3073 2887 52.58      
5 A' 1718 1614 16.44      
6 A' 1557 1462 20.11      
7 A' 1522 1430 0.19      
8 A' 1483 1393 1.29      
9 A' 1265 1188 12.09      
10 A' 1151 1081 0.41      
11 A' 994 933 12.88      
12 A' 498 468 4.06      
13 A" 3224 3028 12.35      
14 A" 1526 1433 5.05      
15 A" 1165 1094 2.20      
16 A" 1071 1006 23.13      
17 A" 706 663 0.40      
18 A" 214 201 8.74      

Unscaled Zero Point Vibrational Energy (zpe) 15367.7 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 14433.4 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 MP2=FULL/6-31+G**
ABC
1.73820 0.35709 0.31333

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.078 -0.411 0.000
N2 0.000 0.567 0.000
C3 1.191 0.101 0.000
H4 -0.721 -1.446 0.000
H5 -1.699 -0.244 0.878
H6 -1.699 -0.244 -0.878
H7 1.416 -0.970 0.000
H8 2.026 0.790 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.45552.32551.09551.08811.08812.55603.3279
N21.45551.27892.13892.07752.07752.09002.0380
C32.32551.27892.45923.03983.03981.09381.0829
H41.09552.13892.45921.78111.78112.18973.5421
H51.08812.07753.03981.78111.75533.31693.9642
H61.08812.07753.03981.78111.75533.31693.9642
H72.55602.09001.09382.18973.31693.31691.8624
H83.32792.03801.08293.54213.96423.96421.8624

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 116.378 N2 C1 H4 113.205
N2 C1 H5 108.664 N2 C1 H6 108.664
N2 C3 H7 123.302 N2 C3 H8 119.047
H4 C1 H5 109.309 H4 C1 H6 109.309
H5 C1 H6 107.532 H7 C3 H8 117.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability