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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: PBEPBE/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 PBEPBE/aug-cc-pVTZ
 hartrees
Energy at 0K-135.027395
Energy at 298.15K-135.035469
Nuclear repulsion energy83.836261
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 PBEPBE/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' 3440 3417 0.34      
2 A' 3032 3013 27.44      
3 A' 2978 2958 43.34      
4 A' 2853 2834 170.40      
5 A' 1463 1453 3.13      
6 A' 1437 1428 12.48      
7 A' 1409 1400 0.57      
8 A' 1223 1215 0.05      
9 A' 1140 1132 6.68      
10 A' 924 918 4.09      
11 A' 741 736 104.81      
12 A' 368 365 5.36      
13 A' 253 251 2.05      
14 A" 3032 3013 22.73      
15 A" 2980 2961 21.61      
16 A" 2850 2832 57.04      
17 A" 1464 1455 12.01      
18 A" 1433 1423 3.60      
19 A" 1420 1411 4.59      
20 A" 1383 1375 1.32      
21 A" 1141 1134 29.74      
22 A" 1063 1056 0.30      
23 A" 998 991 7.78      
24 A" 231 230 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 19626.9 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 19499.3 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 PBEPBE/aug-cc-pVTZ
ABC
1.14649 0.30938 0.27308

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.585 0.000
H2 -0.785 1.202 0.000
C3 0.027 -0.222 1.214
C4 0.027 -0.222 -1.214
H5 -0.797 -0.967 1.263
H6 -0.797 -0.967 -1.263
H7 0.976 -0.776 1.283
H8 0.976 -0.776 -1.283
H9 -0.043 0.430 2.095
H10 -0.043 0.430 -2.095

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01991.45791.45792.16392.16392.09722.09722.10202.1020
H21.01992.04022.04022.51042.51042.94272.94272.35312.3531
C31.45792.04022.42821.11142.71471.10072.72811.09833.3735
C41.45792.04022.42822.71471.11142.72811.10073.37351.0983
H52.16392.51041.11142.71472.52641.78273.10821.79223.7146
H62.16392.51042.71471.11142.52643.10821.78273.71461.7922
H72.09722.94271.10072.72811.78273.10822.56611.77493.7286
H82.09722.94272.72811.10073.10821.78272.56613.72861.7749
H92.10202.35311.09833.37351.79223.71461.77493.72864.1902
H102.10202.35313.37351.09833.71461.79223.72861.77494.1902

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.067 N1 C3 H7 109.306
N1 C3 H9 109.830 N1 C4 H6 114.067
N1 C4 H8 109.306 N1 C4 H10 109.830
H2 N1 C3 109.583 H2 N1 C4 109.583
C3 N1 C4 112.765 H5 C3 H7 107.394
H5 C3 H9 108.393 H6 C4 H8 107.394
H6 C4 H10 108.393 H7 C3 H9 107.636
H8 C4 H10 107.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.138      
2 H 0.005      
3 C -0.631      
4 C -0.631      
5 H 0.210      
6 H 0.210      
7 H 0.247      
8 H 0.247      
9 H 0.241      
10 H 0.241      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.873 -0.292 0.000 0.920
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.257 -2.190 0.000
y -2.190 -21.909 0.000
z 0.000 0.000 -20.243
Traceless
 xyz
x -0.181 -2.190 0.000
y -2.190 -1.159 0.000
z 0.000 0.000 1.339
Polar
3z2-r22.679
x2-y20.652
xy-2.190
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.528 0.200 0.000
y 0.200 6.024 0.000
z 0.000 0.000 6.787


<r2> (average value of r2) Å2
<r2> 57.836
(<r2>)1/2 7.605