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

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-133.553864
Energy at 298.15K-133.559389
HF Energy-133.070589
Nuclear repulsion energy71.604437
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 QCISD/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' 3186 3056 31.55      
2 A' 3116 2989 31.90      
3 A' 3040 2916 51.10      
4 A' 3014 2892 43.08      
5 A' 1738 1668 17.30      
6 A' 1507 1446 17.24      
7 A' 1480 1420 1.46      
8 A' 1441 1383 3.94      
9 A' 1248 1197 17.98      
10 A' 1123 1077 0.81      
11 A' 992 952 11.09      
12 A' 491 471 5.06      
13 A" 3141 3013 20.18      
14 A" 1481 1421 3.20      
15 A" 1143 1096 1.55      
16 A" 1051 1009 16.25      
17 A" 699 670 0.84      
18 A" 210 202 6.17      

Unscaled Zero Point Vibrational Energy (zpe) 15049.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 14438.5 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 QCISD/cc-pVDZ
ABC
1.70227 0.35502 0.31103

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.078 -0.415 0.000
N2 0.000 0.573 0.000
C3 1.190 0.105 0.000
H4 -0.717 -1.466 0.000
H5 -1.712 -0.251 0.889
H6 -1.712 -0.251 -0.889
H7 1.426 -0.981 0.000
H8 2.040 0.804 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.46202.32651.11121.10481.10482.56623.3477
N21.46201.27902.16162.09822.09822.10862.0533
C32.32651.27902.47083.05663.05661.11051.1007
H41.11122.16162.47081.80491.80492.19693.5715
H51.10482.09823.05661.80491.77823.34223.9984
H61.10482.09823.05661.80491.77823.34223.9984
H72.56622.10861.11052.19693.34223.34221.8873
H83.34772.05331.10073.57153.99843.99841.8873

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 115.998 N2 C1 H4 113.589
N2 C1 H5 108.862 N2 C1 H6 108.862
N2 C3 H7 123.719 N2 C3 H8 119.090
H4 C1 H5 109.077 H4 C1 H6 109.077
H5 C1 H6 107.179 H7 C3 H8 117.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability