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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: TPSSh/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 TPSSh/6-31G*
 hartrees
Energy at 0K-135.168616
Energy at 298.15K-135.176790
HF Energy-135.168616
Nuclear repulsion energy83.943785
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 TPSSh/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' 3470 3329 2.96      
2 A' 3123 2996 46.20      
3 A' 3073 2948 60.51      
4 A' 2943 2824 175.70      
5 A' 1558 1495 0.48      
6 A' 1537 1474 8.20      
7 A' 1501 1440 0.53      
8 A' 1287 1235 0.53      
9 A' 1204 1155 7.81      
10 A' 954 916 0.67      
11 A' 805 772 124.88      
12 A' 374 359 5.22      
13 A' 270 259 2.63      
14 A" 3123 2996 31.64      
15 A" 3073 2948 31.13      
16 A" 2937 2818 48.32      
17 A" 1553 1490 8.74      
18 A" 1523 1461 7.51      
19 A" 1501 1440 5.95      
20 A" 1468 1409 4.61      
21 A" 1176 1128 34.17      
22 A" 1109 1064 0.07      
23 A" 1041 999 10.37      
24 A" 247 237 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 20425.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 19595.7 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 TPSSh/6-31G*
ABC
1.14245 0.31082 0.27413

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.583 0.000
H2 -0.785 1.197 0.000
C3 0.026 -0.223 1.214
C4 0.026 -0.223 -1.214
H5 -0.803 -0.953 1.282
H6 -0.803 -0.953 -1.282
H7 0.966 -0.785 1.270
H8 0.966 -0.785 -1.270
H9 -0.021 0.435 2.088
H10 -0.021 0.435 -2.088

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01791.45691.45692.16642.16642.08992.08992.09382.0938
H21.01792.03662.03662.50372.50372.93422.93422.35032.3503
C31.45692.03662.42771.10772.73021.09662.71461.09513.3671
C41.45692.03662.42772.73021.10772.71461.09663.36711.0951
H52.16642.50371.10772.73022.56491.77763.11041.78563.7282
H62.16642.50372.73021.10772.56493.11041.77763.72821.7856
H72.08992.93421.09662.71461.77763.11042.54001.77013.7068
H82.08992.93422.71461.09663.11041.77762.54003.70681.7701
H92.09382.35031.09513.36711.78563.72821.77013.70684.1760
H102.09382.35033.36711.09513.72821.78563.70681.77014.1760

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.604 N1 C3 H7 109.042
N1 C3 H9 109.447 N1 C4 H6 114.604
N1 C4 H8 109.042 N1 C4 H10 109.447
H2 N1 C3 109.485 H2 N1 C4 109.485
C3 N1 C4 112.857 H5 C3 H7 107.486
H5 C3 H9 108.312 H6 C4 H8 107.486
H6 C4 H10 108.312 H7 C3 H9 107.727
H8 C4 H10 107.727
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.545      
2 H 0.305      
3 C -0.335      
4 C -0.335      
5 H 0.128      
6 H 0.128      
7 H 0.164      
8 H 0.164      
9 H 0.162      
10 H 0.162      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.980 -0.407 0.000 1.061
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.085 -0.138 0.000
y -0.138 4.308 0.000
z 0.000 0.000 5.095


<r2> (average value of r2) Å2
<r2> 57.165
(<r2>)1/2 7.561