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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-133.532457
Energy at 298.15K-133.538015
HF Energy-133.067921
Nuclear repulsion energy72.093573
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/6-31G**
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' 3267 3052 31.91      
2 A' 3196 2986 26.58      
3 A' 3110 2906 46.60      
4 A' 3081 2879 42.75      
5 A' 1733 1619 18.08      
6 A' 1568 1465 16.61      
7 A' 1533 1433 0.48      
8 A' 1491 1393 3.62      
9 A' 1273 1189 12.00      
10 A' 1157 1081 0.66      
11 A' 999 934 11.33      
12 A' 494 462 4.87      
13 A" 3228 3016 16.97      
14 A" 1543 1442 2.87      
15 A" 1171 1094 1.11      
16 A" 1078 1007 15.97      
17 A" 713 667 0.64      
18 A" 219 205 7.50      

Unscaled Zero Point Vibrational Energy (zpe) 15426.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 14414.3 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 MP2=FULL/6-31G**
ABC
1.73841 0.35798 0.31400

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.076 -0.410 0.000
N2 0.000 0.568 0.000
C3 1.188 0.101 0.000
H4 -0.726 -1.448 0.000
H5 -1.698 -0.246 0.877
H6 -1.698 -0.246 -0.877
H7 1.422 -0.967 0.000
H8 2.024 0.790 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.45392.32081.09501.08811.08812.55943.3244
N21.45391.27662.14242.07712.07712.09272.0365
C32.32081.27662.46203.03633.03631.09341.0837
H41.09502.14242.46201.77761.77762.20123.5456
H51.08812.07713.03631.77761.75463.32063.9621
H61.08812.07713.03631.77761.75463.32063.9621
H72.55942.09271.09342.20123.32063.32061.8574
H83.32442.03651.08373.54563.96213.96211.8574

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 116.262 N2 C1 H4 113.643
N2 C1 H5 108.745 N2 C1 H6 108.745
N2 C3 H7 123.829 N2 C3 H8 119.052
H4 C1 H5 109.031 H4 C1 H6 109.031
H5 C1 H6 107.468 H7 C3 H8 117.119
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability