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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: M06-2X/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-134.343142
Energy at 298.15K-134.351354
HF Energy-134.343142
Nuclear repulsion energy83.453329
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 M06-2X/3-21G*
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' 3480 3297 0.09      
2 A' 3159 2993 20.23      
3 A' 3101 2937 45.02      
4 A' 2971 2814 114.23      
5 A' 1595 1511 2.17      
6 A' 1573 1490 16.85      
7 A' 1521 1441 1.97      
8 A' 1287 1219 1.19      
9 A' 1206 1142 1.57      
10 A' 959 909 0.76      
11 A' 728 689 153.10      
12 A' 390 370 13.76      
13 A' 278 263 4.42      
14 A" 3158 2992 22.40      
15 A" 3101 2937 12.51      
16 A" 2968 2812 29.93      
17 A" 1587 1504 7.78      
18 A" 1559 1477 11.64      
19 A" 1521 1441 3.73      
20 A" 1495 1416 0.04      
21 A" 1183 1120 27.89      
22 A" 1137 1077 0.70      
23 A" 1063 1007 12.14      
24 A" 259 245 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 20639.4 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 19549.6 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 M06-2X/3-21G*
ABC
1.13234 0.30611 0.26893

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.024 0.588 0.000
H2 -0.736 1.272 0.000
C3 0.024 -0.228 1.225
C4 0.024 -0.228 -1.225
H5 -0.821 -0.937 1.293
H6 -0.821 -0.937 -1.293
H7 0.951 -0.811 1.255
H8 0.951 -0.811 -1.255
H9 0.006 0.425 2.101
H10 0.006 0.425 -2.101

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02231.47191.47192.17062.17062.09562.09562.10692.1069
H21.02232.08052.08052.56082.56082.95952.95952.38322.3832
C31.47192.08052.44941.10482.74851.09502.71041.09293.3889
C41.47192.08052.44942.74851.10482.71041.09503.38891.0929
H52.17062.56081.10482.74852.58581.77623.10551.78633.7489
H62.17062.56082.74851.10482.58583.10551.77623.74891.7863
H72.09562.95951.09502.71041.77623.10552.50971.77093.6985
H82.09562.95952.71041.09503.10551.77622.50973.69851.7709
H92.10692.38321.09293.38891.78633.74891.77093.69854.2010
H102.10692.38323.38891.09293.74891.78633.69851.77094.2010

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.026 N1 C3 H7 108.555
N1 C3 H9 109.579 N1 C4 H6 114.026
N1 C4 H8 108.555 N1 C4 H10 109.579
H2 N1 C3 111.778 H2 N1 C4 111.778
C3 N1 C4 112.617 H5 C3 H7 107.688
H5 C3 H9 108.745 H6 C4 H8 107.688
H6 C4 H10 108.745 H7 C3 H9 108.077
H8 C4 H10 108.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.610      
2 H 0.279      
3 C -0.404      
4 C -0.404      
5 H 0.162      
6 H 0.162      
7 H 0.204      
8 H 0.204      
9 H 0.203      
10 H 0.203      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.043 -0.436 0.000 1.130
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.954 -2.227 0.000
y -2.227 -20.860 0.000
z 0.000 0.000 -19.080
Traceless
 xyz
x -0.983 -2.227 0.000
y -2.227 -0.843 0.000
z 0.000 0.000 1.827
Polar
3z2-r23.653
x2-y2-0.093
xy-2.227
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.599 -0.199 0.000
y -0.199 3.902 0.000
z 0.000 0.000 4.641


<r2> (average value of r2) Å2
<r2> 57.799
(<r2>)1/2 7.603