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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-133.524689
Energy at 298.15K-133.530223
HF Energy-133.070656
Nuclear repulsion energy71.712179
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/cc-pVDZ
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' 3220 3060 28.47      
2 A' 3155 2999 26.37      
3 A' 3059 2907 49.38      
4 A' 3037 2886 43.74      
5 A' 1705 1621 15.15      
6 A' 1507 1432 17.79      
7 A' 1480 1406 1.38      
8 A' 1435 1364 2.85      
9 A' 1237 1176 16.63      
10 A' 1122 1067 0.44      
11 A' 997 948 11.55      
12 A' 487 463 5.09      
13 A" 3185 3027 14.60      
14 A" 1481 1408 4.05      
15 A" 1143 1086 1.21      
16 A" 1054 1002 16.83      
17 A" 703 668 0.99      
18 A" 217 207 6.48      

Unscaled Zero Point Vibrational Energy (zpe) 15112.6 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 14363.0 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=FULL/cc-pVDZ
ABC
1.70250 0.35667 0.31216

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.076 -0.409 0.000
N2 0.000 0.573 0.000
C3 1.190 0.097 0.000
H4 -0.719 -1.459 0.000
H5 -1.710 -0.244 0.886
H6 -1.710 -0.244 -0.886
H7 1.417 -0.988 0.000
H8 2.041 0.791 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.45702.32161.10871.10151.10152.55953.3397
N21.45701.28152.15562.09222.09222.10832.0522
C32.32161.28152.46283.05123.05121.10831.0979
H41.10872.15562.46281.80001.80002.18783.5607
H51.10152.09223.05121.80001.77143.33403.9904
H61.10152.09223.05121.80001.77143.33403.9904
H72.55952.10831.10832.18783.33403.33401.8848
H83.33972.05221.09793.56073.99043.99041.8848

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 115.795 N2 C1 H4 113.621
N2 C1 H5 108.928 N2 C1 H6 108.928
N2 C3 H7 123.651 N2 C3 H8 118.988
H4 C1 H5 109.056 H4 C1 H6 109.056
H5 C1 H6 107.044 H7 C3 H8 117.361
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability