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

using model chemistry: MP2/CEP-31G

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-31G
 hartrees
Energy at 0K-23.726130
Energy at 298.15K-23.731594
HF Energy-23.459458
Nuclear repulsion energy39.897074
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-31G
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' 3209 3101 55.76      
2 A' 3116 3011 52.54      
3 A' 3031 2929 93.98      
4 A' 2990 2889 82.57      
5 A' 1607 1552 9.10      
6 A' 1524 1472 22.54      
7 A' 1481 1431 0.64      
8 A' 1467 1418 2.19      
9 A' 1227 1186 2.60      
10 A' 1124 1086 2.87      
11 A' 912 881 7.30      
12 A' 463 448 4.77      
13 A" 3154 3048 42.90      
14 A" 1501 1451 5.31      
15 A" 1142 1104 0.64      
16 A" 1036 1002 38.76      
17 A" 689 666 0.14      
18 A" 211 203 11.30      

Unscaled Zero Point Vibrational Energy (zpe) 14941.8 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 14438.2 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-31G
ABC
1.65552 0.33181 0.29198

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.121 -0.429 0.000
N2 0.000 0.581 0.000
C3 1.238 0.108 0.000
H4 -0.766 -1.489 0.000
H5 -1.746 -0.250 0.898
H6 -1.746 -0.250 -0.898
H7 1.485 -0.978 0.000
H8 2.073 0.826 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.50942.41961.11741.10851.10852.66313.4319
N21.50941.32532.20692.13162.13162.15322.0872
C32.41961.32532.56193.13613.13611.11401.1012
H41.11742.20692.56191.81701.81702.30753.6626
H51.10852.13163.13611.81701.79643.43104.0673
H61.10852.13163.13611.81701.79643.43104.0673
H72.66312.15321.11402.30753.43103.43101.8978
H83.43192.08721.10123.66264.06734.06731.8978

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 117.057 N2 C1 H4 113.468
N2 C1 H5 108.053 N2 C1 H6 108.053
N2 C3 H7 123.717 N2 C3 H8 118.380
H4 C1 H5 109.437 H4 C1 H6 109.437
H5 C1 H6 108.256 H7 C3 H8 117.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability