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=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-133.700936
Energy at 298.15K-133.706495
HF Energy-133.110938
Nuclear repulsion energy72.495412
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3211 3048 21.53      
2 A' 3144 2985 19.78      
3 A' 3063 2908 51.94      
4 A' 3042 2888 46.89      
5 A' 1715 1628 14.70      
6 A' 1536 1458 22.08      
7 A' 1502 1426 0.12      
8 A' 1450 1377 2.14      
9 A' 1255 1192 16.14      
10 A' 1138 1080 0.21      
11 A' 997 947 12.12      
12 A' 493 468 5.38      
13 A" 3168 3007 10.70      
14 A" 1508 1432 5.05      
15 A" 1154 1095 0.96      
16 A" 1085 1030 18.66      
17 A" 708 672 0.75      
18 A" 218 207 7.14      

Unscaled Zero Point Vibrational Energy (zpe) 15193.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 14424.6 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=FULL/cc-pVTZ
ABC
1.76309 0.36185 0.31763

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.065 -0.403 0.000
N2 0.000 0.556 0.000
C3 1.178 0.102 0.000
H4 -0.730 -1.445 0.000
H5 -1.688 -0.237 0.873
H6 -1.688 -0.237 -0.873
H7 1.417 -0.963 0.000
H8 2.008 0.795 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.43252.29881.09481.08511.08512.54393.2982
N21.43251.26212.12972.05872.05872.07662.0226
C32.29881.26212.45663.01483.01481.09151.0812
H41.09482.12972.45661.77171.77172.20033.5377
H51.08512.05873.01481.77171.74563.30553.9354
H61.08512.05873.01481.77171.74563.30553.9354
H72.54392.07661.09152.20033.30553.30551.8543
H83.29822.02261.08123.53773.93543.93541.8543

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 116.967 N2 C1 H4 114.184
N2 C1 H5 108.938 N2 C1 H6 108.938
N2 C3 H7 123.685 N2 C3 H8 119.141
H4 C1 H5 108.724 H4 C1 H6 108.724
H5 C1 H6 107.100 H7 C3 H8 117.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability