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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-24.710819
Energy at 298.15K-24.719149
Nuclear repulsion energy50.714028
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/CEP-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' 3781 3395 0.83      
2 A' 3293 2957 105.30      
3 A' 3253 2921 92.95      
4 A' 3159 2837 197.61      
5 A' 1641 1474 2.15      
6 A' 1630 1464 7.51      
7 A' 1602 1439 1.69      
8 A' 1374 1234 0.65      
9 A' 1298 1166 17.66      
10 A' 1005 903 9.95      
11 A' 869 780 128.47      
12 A' 414 372 5.55      
13 A' 293 263 3.16      
14 A" 3290 2954 40.73      
15 A" 3249 2918 66.43      
16 A" 3151 2830 55.50      
17 A" 1650 1482 20.34      
18 A" 1617 1452 0.18      
19 A" 1614 1449 13.12      
20 A" 1567 1407 4.44      
21 A" 1268 1138 43.32      
22 A" 1184 1063 0.10      
23 A" 1113 999 7.16      
24 A" 248 223 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 21782.0 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 19560.3 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 HF/CEP-31G*
ABC
1.15284 0.31077 0.27417

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.036 0.603 0.000
H2 -0.776 1.195 0.000
C3 0.036 -0.210 1.213
C4 0.036 -0.210 -1.213
H5 -0.795 -0.929 1.260
H6 -0.795 -0.929 -1.260
H7 0.968 -0.774 1.270
H8 0.968 -0.774 -1.270
H9 -0.018 0.438 2.089
H10 -0.018 0.438 -2.089

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.00511.45981.45982.15042.15042.09272.09272.09602.0960
H21.00512.02582.02582.47012.47012.92162.92162.34782.3478
C31.45982.02582.42571.09982.70631.09172.71191.09053.3650
C41.45982.02582.42572.70631.09982.71191.09173.36501.0905
H52.15042.47011.09982.70632.52071.77003.08821.77713.6998
H62.15042.47012.70631.09982.52073.08821.77003.69981.7771
H72.09272.92161.09172.71191.77003.08822.54051.76393.7047
H82.09272.92162.71191.09173.08821.77002.54053.70471.7639
H92.09602.34781.09053.36501.77713.69981.76393.70474.1776
H102.09602.34783.36501.09053.69981.77713.70471.76394.1776

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.566 N1 C3 H7 109.360
N1 C3 H9 109.697 N1 C4 H6 113.566
N1 C4 H8 109.360 N1 C4 H10 109.697
H2 N1 C3 109.155 H2 N1 C4 109.155
C3 N1 C4 112.374 H5 C3 H7 107.741
H5 C3 H9 108.450 H6 C4 H8 107.741
H6 C4 H10 108.450 H7 C3 H9 107.858
H8 C4 H10 107.858
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.374      
2 H 0.270      
3 C -0.320      
4 C -0.320      
5 H 0.093      
6 H 0.093      
7 H 0.121      
8 H 0.121      
9 H 0.158      
10 H 0.158      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.160 -0.627 0.000 1.319
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.530 -2.270 0.000
y -2.270 -21.312 0.000
z 0.000 0.000 -19.560
Traceless
 xyz
x -0.094 -2.270 0.000
y -2.270 -1.267 0.000
z 0.000 0.000 1.360
Polar
3z2-r22.721
x2-y20.782
xy-2.270
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.722 -0.166 0.000
y -0.166 3.814 0.000
z 0.000 0.000 4.459


<r2> (average value of r2) Å2
<r2> 50.345
(<r2>)1/2 7.095