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

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*
 hartrees
Energy at 0K-132.609906
Energy at 298.15K-132.615431
HF Energy-132.308968
Nuclear repulsion energy70.833340
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=FULL/3-21G*
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' 3195 3029 38.10      
2 A' 3142 2979 19.63      
3 A' 3038 2880 44.25      
4 A' 3028 2871 38.14      
5 A' 1660 1573 13.20      
6 A' 1597 1514 17.39      
7 A' 1531 1451 1.13      
8 A' 1491 1414 10.08      
9 A' 1266 1200 4.03      
10 A' 1155 1095 1.74      
11 A' 877 831 7.98      
12 A' 478 453 6.18      
13 A" 3175 3010 15.60      
14 A" 1585 1503 3.42      
15 A" 1167 1106 0.06      
16 A" 1096 1039 24.38      
17 A" 712 675 0.84      
18 A" 224 212 8.09      

Unscaled Zero Point Vibrational Energy (zpe) 15208.6 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 14417.7 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=FULL/3-21G*
ABC
1.69749 0.34158 0.30047

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.102 -0.444 0.000
N2 0.000 0.579 0.000
C3 1.210 0.126 0.000
H4 -0.730 -1.481 0.000
H5 -1.717 -0.278 0.888
H6 -1.717 -0.278 -0.888
H7 1.477 -0.938 0.000
H8 2.040 0.829 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.50362.38171.10161.09291.09292.62603.3901
N21.50361.29192.18522.11462.11462.11732.0552
C32.38171.29192.51953.08583.08581.09771.0871
H41.10162.18522.51951.79171.79172.27273.6066
H51.09292.11463.08581.79171.77593.38064.0163
H61.09292.11463.08581.79171.77593.38064.0163
H72.62602.11731.09772.27273.38063.38061.8547
H83.39012.05521.08713.60664.01634.01631.8547

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 116.647 N2 C1 H4 113.120
N2 C1 H5 108.010 N2 C1 H6 108.010
N2 C3 H7 124.557 N2 C3 H8 119.262
H4 C1 H5 109.465 H4 C1 H6 109.465
H5 C1 H6 108.667 H7 C3 H8 116.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability