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 CH3NHCH3 (Dimethylamine)

using model chemistry: MP2=FULL/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-134.935678
Energy at 298.15K-134.943863
HF Energy-134.294781
Nuclear repulsion energy84.669210
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/aug-cc-pVTZ
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' 3570 3396 2.14      
2 A' 3161 3007 23.55      
3 A' 3112 2961 35.55      
4 A' 3006 2860 121.19      
5 A' 1545 1470 3.79      
6 A' 1525 1451 12.73      
7 A' 1476 1404 0.33      
8 A' 1278 1216 0.22      
9 A' 1206 1148 7.47      
10 A' 965 918 5.49      
11 A' 787 748 100.57      
12 A' 388 369 5.09      
13 A' 271 257 2.07      
14 A" 3160 3006 18.00      
15 A" 3115 2964 17.26      
16 A" 3008 2862 40.71      
17 A" 1535 1461 10.17      
18 A" 1513 1440 4.33      
19 A" 1485 1413 5.69      
20 A" 1447 1377 0.92      
21 A" 1198 1140 30.05      
22 A" 1117 1063 0.03      
23 A" 1039 988 7.44      
24 A" 224 213 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 20565.3 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 19565.8 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/aug-cc-pVTZ
ABC
1.15238 0.31773 0.27940

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.586 0.000
H2 -0.779 1.193 0.000
C3 0.027 -0.223 1.199
C4 0.027 -0.223 -1.199
H5 -0.795 -0.948 1.242
H6 -0.795 -0.948 -1.242
H7 0.961 -0.778 1.252
H8 0.961 -0.778 -1.252
H9 -0.030 0.418 2.074
H10 -0.030 0.418 -2.074

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.00881.44631.44632.13762.13762.07352.07352.08172.0817
H21.00882.02292.02292.47492.47492.91182.91182.33742.3374
C31.44632.02292.39781.09672.67521.08782.68071.08633.3356
C41.44632.02292.39782.67521.09672.68071.08783.33561.0863
H52.13762.47491.09672.67522.48321.76453.05451.77293.6666
H62.13762.47492.67521.09672.48323.05451.76453.66661.7729
H72.07352.91181.08782.68071.76453.05452.50351.75733.6706
H82.07352.91182.68071.08783.05451.76452.50353.67061.7573
H92.08172.33741.08633.33561.77293.66661.75733.67064.1482
H102.08172.33743.33561.08633.66661.77293.67061.75734.1482

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.696 N1 C3 H7 108.997
N1 C3 H9 109.749 N1 C4 H6 113.696
N1 C4 H8 108.997 N1 C4 H10 109.749
H2 N1 C3 109.675 H2 N1 C4 109.675
C3 N1 C4 111.983 H5 C3 H7 107.750
H5 C3 H9 108.617 H6 C4 H8 107.750
H6 C4 H10 108.617 H7 C3 H9 107.859
H8 C4 H10 107.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability