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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-133.518811
Energy at 298.15K-133.524365
HF Energy-133.067733
Nuclear repulsion energy72.019842
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 MP2/6-31G**
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' 3264 3056 32.12      
2 A' 3192 2989 26.86      
3 A' 3107 2910 46.67      
4 A' 3079 2883 42.93      
5 A' 1729 1619 18.07      
6 A' 1565 1465 16.33      
7 A' 1531 1433 0.51      
8 A' 1488 1394 3.88      
9 A' 1271 1190 11.99      
10 A' 1154 1081 0.66      
11 A' 997 934 11.23      
12 A' 494 463 4.81      
13 A" 3224 3019 17.35      
14 A" 1540 1442 2.76      
15 A" 1169 1095 1.19      
16 A" 1075 1007 15.94      
17 A" 712 667 0.64      
18 A" 219 205 7.46      

Unscaled Zero Point Vibrational Energy (zpe) 15404.2 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 14426.0 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 MP2/6-31G**
ABC
1.73263 0.35743 0.31344

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.077 -0.411 0.000
N2 0.000 0.569 0.000
C3 1.189 0.101 0.000
H4 -0.725 -1.449 0.000
H5 -1.699 -0.247 0.878
H6 -1.699 -0.247 -0.878
H7 1.423 -0.968 0.000
H8 2.026 0.790 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.45582.32251.09611.08921.08922.56093.3272
N21.45581.27792.14492.07952.07952.09492.0383
C32.32251.27792.46333.03873.03871.09441.0847
H41.09612.14492.46331.77951.77952.20163.5479
H51.08922.07953.03871.77951.75663.32283.9656
H61.08922.07953.03871.77951.75663.32283.9656
H72.56092.09491.09442.20163.32283.32281.8592
H83.32722.03831.08473.54793.96563.96561.8592

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 116.181 N2 C1 H4 113.637
N2 C1 H5 108.733 N2 C1 H6 108.733
N2 C3 H7 123.849 N2 C3 H8 119.028
H4 C1 H5 109.037 H4 C1 H6 109.037
H5 C1 H6 107.488 H7 C3 H8 117.123
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability