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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G*
 hartrees
Energy at 0K-135.003080
Energy at 298.15K-135.011285
Nuclear repulsion energy84.360304
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 HSEh1PBE/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' 3548 3374 0.44      
2 A' 3148 2994 36.68      
3 A' 3094 2943 54.59      
4 A' 2970 2825 149.06      
5 A' 1547 1472 1.43      
6 A' 1524 1450 11.32      
7 A' 1495 1421 1.64      
8 A' 1288 1225 0.17      
9 A' 1205 1146 6.82      
10 A' 978 930 3.58      
11 A' 805 765 129.34      
12 A' 388 369 6.44      
13 A' 276 262 2.89      
14 A" 3147 2993 25.41      
15 A" 3095 2943 24.87      
16 A" 2964 2819 48.52      
17 A" 1546 1470 13.72      
18 A" 1513 1439 3.86      
19 A" 1502 1428 8.56      
20 A" 1463 1392 1.13      
21 A" 1216 1156 31.92      
22 A" 1118 1063 0.74      
23 A" 1048 997 9.27      
24 A" 248 236 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 20562.6 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 19555.0 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 HSEh1PBE/6-31G*
ABC
1.15587 0.31429 0.27728

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.584 0.000
H2 -0.791 1.186 0.000
C3 0.027 -0.221 1.203
C4 0.027 -0.221 -1.203
H5 -0.798 -0.958 1.262
H6 -0.798 -0.958 -1.262
H7 0.968 -0.780 1.265
H8 0.968 -0.780 -1.265
H9 -0.030 0.428 2.083
H10 -0.030 0.428 -2.083

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01541.44751.44752.15562.15562.08472.08472.08982.0898
H21.01542.02382.02382.48732.48732.92552.92552.34382.3438
C31.44752.02382.40641.10702.70131.09672.70011.09473.3503
C41.44752.02382.40642.70131.10702.70011.09673.35031.0947
H52.15562.48731.10702.70132.52311.77493.08751.78423.7007
H62.15562.48732.70131.10702.52313.08751.77493.70071.7842
H72.08472.92551.09672.70011.77493.08752.52981.76763.6965
H82.08472.92552.70011.09673.08751.77492.52983.69651.7676
H92.08982.34381.09473.35031.78423.70071.76763.69654.1663
H102.08982.34383.35031.09473.70071.78423.69651.76764.1663

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.437 N1 C3 H7 109.271
N1 C3 H9 109.800 N1 C4 H6 114.437
N1 C4 H8 109.271 N1 C4 H10 109.800
H2 N1 C3 109.256 H2 N1 C4 109.256
C3 N1 C4 112.452 H5 C3 H7 107.296
H5 C3 H9 108.262 H6 C4 H8 107.296
H6 C4 H10 108.262 H7 C3 H9 107.534
H8 C4 H10 107.534
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.551      
2 H 0.317      
3 C -0.370      
4 C -0.370      
5 H 0.139      
6 H 0.139      
7 H 0.175      
8 H 0.175      
9 H 0.173      
10 H 0.173      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.984 -0.364 0.000 1.049
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.549 -2.165 0.000
y -2.165 -21.039 0.000
z 0.000 0.000 -19.446
Traceless
 xyz
x -0.306 -2.165 0.000
y -2.165 -1.042 0.000
z 0.000 0.000 1.348
Polar
3z2-r22.697
x2-y20.491
xy-2.165
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.034 -0.129 0.000
y -0.129 4.249 0.000
z 0.000 0.000 5.005


<r2> (average value of r2) Å2
<r2> 56.724
(<r2>)1/2 7.532