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

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-133.707076
Energy at 298.15K-133.712601
HF Energy-133.110062
Nuclear repulsion energy72.049157
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 CCSD(T)/cc-pVTZ
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' 3164 3085        
2 A' 3091 3013        
3 A' 3018 2942        
4 A' 2993 2918        
5 A' 1700 1658        
6 A' 1514 1476        
7 A' 1481 1444        
8 A' 1437 1401        
9 A' 1247 1215        
10 A' 1124 1096        
11 A' 971 947        
12 A' 491 479        
13 A" 3113 3035        
14 A" 1488 1450        
15 A" 1142 1113        
16 A" 1050 1023        
17 A" 695 677        
18 A" 211 205        

Unscaled Zero Point Vibrational Energy (zpe) 14964.6 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 14587.5 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 CCSD(T)/cc-pVTZ
ABC
1.73469 0.35780 0.31382

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.074 -0.417 0.000
N2 0.000 0.569 0.000
C3 1.187 0.108 0.000
H4 -0.709 -1.453 0.000
H5 -1.701 -0.256 0.879
H6 -1.701 -0.256 -0.879
H7 1.413 -0.964 0.000
H8 2.024 0.801 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.45852.32121.09781.09141.09142.54653.3289
N21.45851.27302.14262.08502.08502.08522.0369
C32.32121.27302.45573.04033.04031.09631.0866
H41.09782.14262.45571.78531.78532.17743.5423
H51.09142.08503.04031.78531.75773.31203.9703
H61.09142.08503.04031.78531.75773.31203.9703
H72.54652.08521.09632.17743.31203.31201.8682
H83.32892.03691.08663.54233.97033.97031.8682

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 116.212 N2 C1 H4 113.138
N2 C1 H5 108.858 N2 C1 H6 108.858
N2 C3 H7 123.133 N2 C3 H8 119.160
H4 C1 H5 109.272 H4 C1 H6 109.272
H5 C1 H6 107.274 H7 C3 H8 117.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability