return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-133.290801
Energy at 298.15K-133.296316
HF Energy-132.992034
Nuclear repulsion energy70.790545
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 MP2/6-31G
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' 3224 3084 36.22      
2 A' 3132 2996 25.47      
3 A' 3046 2914 53.10      
4 A' 3008 2878 49.04      
5 A' 1662 1590 14.46      
6 A' 1571 1503 18.26      
7 A' 1527 1461 1.05      
8 A' 1497 1432 6.15      
9 A' 1264 1209 4.52      
10 A' 1150 1100 1.76      
11 A' 917 877 8.96      
12 A' 475 455 5.27      
13 A" 3169 3032 18.62      
14 A" 1551 1484 4.02      
15 A" 1169 1119 0.47      
16 A" 1079 1032 24.63      
17 A" 705 674 0.62      
18 A" 217 207 9.44      

Unscaled Zero Point Vibrational Energy (zpe) 15179.8 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 14524.1 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 MP2/6-31G
ABC
1.71636 0.34020 0.30002

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.106 -0.429 0.000
N2 0.000 0.569 0.000
C3 1.218 0.117 0.000
H4 -0.749 -1.475 0.000
H5 -1.725 -0.258 0.889
H6 -1.725 -0.258 -0.889
H7 1.479 -0.953 0.000
H8 2.044 0.828 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.48962.38751.10571.09631.09632.63733.3909
N21.48961.29952.17732.10922.10922.12222.0599
C32.38751.29952.53083.09703.09701.10141.0889
H41.10572.17732.53081.79541.79542.28783.6194
H51.09632.10923.09701.79541.77763.39624.0210
H61.09632.10923.09701.79541.77763.39624.0210
H72.63732.12221.10142.28783.39623.39621.8680
H83.39092.05991.08893.61944.02104.02101.8680

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 117.577 N2 C1 H4 113.218
N2 C1 H5 108.344 N2 C1 H6 108.344
N2 C3 H7 124.036 N2 C3 H8 118.927
H4 C1 H5 109.242 H4 C1 H6 109.242
H5 C1 H6 108.338 H7 C3 H8 117.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability