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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-133.583582
Energy at 298.15K-133.589131
HF Energy-133.086811
Nuclear repulsion energy72.052756
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/6-311G*
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' 3211 3041 29.49      
2 A' 3146 2979 25.61      
3 A' 3052 2891 57.46      
4 A' 3033 2873 44.30      
5 A' 1709 1618 14.80      
6 A' 1547 1465 23.08      
7 A' 1510 1430 0.34      
8 A' 1477 1399 1.63      
9 A' 1260 1194 13.58      
10 A' 1147 1086 0.27      
11 A' 995 943 12.86      
12 A' 501 475 5.51      
13 A" 3175 3008 15.99      
14 A" 1518 1437 6.39      
15 A" 1162 1101 0.97      
16 A" 1058 1002 22.42      
17 A" 706 669 1.12      
18 A" 215 204 7.38      

Unscaled Zero Point Vibrational Energy (zpe) 15211.1 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 14406.4 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/6-311G*
ABC
1.73400 0.35807 0.31406

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.075 -0.413 0.000
N2 0.000 0.567 0.000
C3 1.187 0.103 0.000
H4 -0.719 -1.452 0.000
H5 -1.699 -0.247 0.880
H6 -1.699 -0.247 -0.880
H7 1.422 -0.970 0.000
H8 2.023 0.800 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.45452.31981.09911.09191.09192.55803.3269
N21.45451.27432.14382.07982.07982.09382.0367
C32.31981.27432.46003.03763.03761.09861.0883
H41.09912.14382.46001.78591.78592.19423.5483
H51.09192.07983.03761.78591.76053.32233.9659
H61.09192.07983.03761.78591.76053.32233.9659
H72.55802.09381.09862.19423.32233.32231.8688
H83.32692.03671.08833.54833.96593.96591.8688

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 116.294 N2 C1 H4 113.449
N2 C1 H5 108.690 N2 C1 H6 108.690
N2 C3 H7 123.698 N2 C3 H8 118.882
H4 C1 H5 109.192 H4 C1 H6 109.192
H5 C1 H6 107.454 H7 C3 H8 117.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability