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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-133.569196
Energy at 298.15K-133.574707
HF Energy-133.069765
Nuclear repulsion energy71.437339
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-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' 3172 3105        
2 A' 3101 3035        
3 A' 3020 2956        
4 A' 2996 2933        
5 A' 1699 1663        
6 A' 1494 1463        
7 A' 1467 1436        
8 A' 1427 1397        
9 A' 1234 1208        
10 A' 1112 1089        
11 A' 977 956        
12 A' 488 477        
13 A" 3127 3060        
14 A" 1471 1440        
15 A" 1130 1106        
16 A" 1028 1006        
17 A" 691 677        
18 A" 212 208        

Unscaled Zero Point Vibrational Energy (zpe) 14922.9 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 14606.6 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-pVDZ
ABC
1.68431 0.35428 0.30991

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.079 -0.414 0.000
N2 0.000 0.578 0.000
C3 1.193 0.100 0.000
H4 -0.717 -1.466 0.000
H5 -1.715 -0.249 0.890
H6 -1.715 -0.249 -0.890
H7 1.421 -0.989 0.000
H8 2.047 0.795 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.46562.32941.11281.10611.10612.56543.3522
N21.46561.28482.16552.10162.10162.11472.0587
C32.32941.28482.46933.06073.06071.11221.1019
H41.11282.16552.46931.80791.80792.19023.5712
H51.10612.10163.06071.80791.78073.34234.0045
H61.10612.10163.06071.80791.78073.34234.0045
H72.56542.11471.11222.19023.34233.34231.8911
H83.35222.05871.10193.57124.00454.00451.8911

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 115.601 N2 C1 H4 113.551
N2 C1 H5 108.811 N2 C1 H6 108.811
N2 C3 H7 123.667 N2 C3 H8 119.009
H4 C1 H5 109.134 H4 C1 H6 109.134
H5 C1 H6 107.208 H7 C3 H8 117.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability