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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-134.266475
Energy at 298.15K-134.274805
Nuclear repulsion energy84.682991
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 HF/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3780 3418 0.48      
2 A' 3251 2940 74.88      
3 A' 3213 2906 79.45      
4 A' 3112 2815 185.71      
5 A' 1652 1494 2.31      
6 A' 1638 1481 10.09      
7 A' 1611 1457 1.34      
8 A' 1387 1254 0.63      
9 A' 1306 1181 18.29      
10 A' 1007 911 6.16      
11 A' 857 775 126.12      
12 A' 416 376 6.10      
13 A' 287 259 3.37      
14 A" 3249 2938 45.54      
15 A" 3208 2902 43.11      
16 A" 3103 2807 43.39      
17 A" 1665 1506 18.22      
18 A" 1630 1474 0.37      
19 A" 1620 1465 9.49      
20 A" 1579 1428 2.98      
21 A" 1274 1152 37.93      
22 A" 1194 1080 0.33      
23 A" 1127 1020 8.81      
24 A" 239 216 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 21701.4 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 19626.7 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 HF/6-311G*
ABC
1.18341 0.31285 0.27681

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.575 0.000
H2 -0.762 1.185 0.000
C3 0.027 -0.220 1.209
C4 0.027 -0.220 -1.209
H5 -0.807 -0.925 1.274
H6 -0.807 -0.925 -1.274
H7 0.947 -0.791 1.269
H8 0.947 -0.791 -1.269
H9 -0.012 0.431 2.075
H10 -0.012 0.431 -2.075

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N10.99751.44671.44672.13672.13672.07942.07942.07992.0799
H20.99752.01462.01462.46532.46532.90502.90502.33172.3317
C31.44672.01462.41781.09332.71191.08472.70461.08353.3475
C41.44672.01462.41782.71191.09332.70461.08473.34751.0835
H52.13672.46531.09332.71192.54751.75813.09171.76383.6987
H62.13672.46532.71191.09332.54753.09171.75813.69871.7638
H72.07942.90501.08472.70461.75813.09172.53881.74923.6869
H82.07942.90502.70461.08473.09171.75812.53883.68691.7492
H92.07992.33171.08353.34751.76383.69871.74923.68694.1491
H102.07992.33173.34751.08353.69871.76383.68691.74924.1491

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.811 N1 C3 H7 109.633
N1 C3 H9 109.743 N1 C4 H6 113.811
N1 C4 H8 109.633 N1 C4 H10 109.743
H2 N1 C3 109.648 H2 N1 C4 109.648
C3 N1 C4 113.365 H5 C3 H7 107.652
H5 C3 H9 108.238 H6 C4 H8 107.652
H6 C4 H10 108.238 H7 C3 H9 107.558
H8 C4 H10 107.558
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.594 -0.760   0.375
2 H 0.312 0.370   -0.691
3 C -0.451 0.180   0.046
4 C -0.451 0.180   0.083
5 H 0.176 -0.016   0.037
6 H 0.176 -0.016   -0.014
7 H 0.209 0.031   0.072
8 H 0.209 0.031   0.034
9 H 0.207 -0.000   0.024
10 H 0.207 -0.000   0.033


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.036 -0.434 0.000 1.123
CHELPG        
AIM        
ESP -0.004 -0.270 1.074 1.107


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.784 0.001 0.001
y 0.001 -20.459 2.076
z 0.001 2.076 -21.770
Traceless
 xyz
x 1.330 0.001 0.001
y 0.001 0.318 2.076
z 0.001 2.076 -1.648
Polar
3z2-r2-3.296
x2-y20.675
xy0.001
xz0.001
yz2.076


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.884 0.000 0.000
y 0.000 4.264 0.066
z 0.000 0.066 4.020


<r2> (average value of r2) Å2
<r2> 56.844
(<r2>)1/2 7.539