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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-23.963937
Energy at 298.15K-23.969465
HF Energy-23.538266
Nuclear repulsion energy40.842731
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/CEP-121G*
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' 3214 3063 32.83      
2 A' 3139 2991 33.84      
3 A' 3048 2904 62.56      
4 A' 3022 2880 51.94      
5 A' 1677 1598 13.99      
6 A' 1541 1469 20.45      
7 A' 1503 1432 0.74      
8 A' 1473 1403 2.24      
9 A' 1249 1190 11.29      
10 A' 1136 1083 0.53      
11 A' 977 930 13.05      
12 A' 496 472 5.00      
13 A" 3169 3020 21.11      
14 A" 1513 1441 4.63      
15 A" 1153 1098 2.51      
16 A" 1056 1006 24.15      
17 A" 701 668 0.65      
18 A" 213 203 7.94      

Unscaled Zero Point Vibrational Energy (zpe) 15140.2 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 14425.6 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 MP2/CEP-121G*
ABC
1.69893 0.35326 0.30935

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.084 -0.417 0.000
N2 0.000 0.576 0.000
C3 1.196 0.100 0.000
H4 -0.722 -1.457 0.000
H5 -1.707 -0.248 0.884
H6 -1.707 -0.248 -0.884
H7 1.427 -0.976 0.000
H8 2.035 0.797 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.46982.33801.10151.09461.09462.57193.3462
N21.46981.28752.15802.09142.09142.10822.0465
C32.33801.28752.47143.05483.05481.10071.0899
H41.10152.15802.47141.79261.79262.20233.5613
H51.09462.09143.05481.79261.76783.33633.9839
H61.09462.09143.05481.79261.76783.33633.9839
H72.57192.10821.10072.20233.33633.33631.8742
H83.34622.04651.08993.56133.98393.98391.8742

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 115.814 N2 C1 H4 113.348
N2 C1 H5 108.397 N2 C1 H6 108.397
N2 C3 H7 123.769 N2 C3 H8 118.583
H4 C1 H5 109.419 H4 C1 H6 109.419
H5 C1 H6 107.703 H7 C3 H8 117.648
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability