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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-134.238850
Energy at 298.15K-134.247176
HF Energy-134.238850
Nuclear repulsion energy84.658476
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/6-31G*
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' 3765 3383 0.55      
2 A' 3279 2946 63.44      
3 A' 3239 2910 72.38      
4 A' 3140 2821 155.09      
5 A' 1665 1496 0.65      
6 A' 1650 1482 7.41      
7 A' 1623 1458 1.08      
8 A' 1391 1250 0.73      
9 A' 1310 1177 17.16      
10 A' 1013 910 4.94      
11 A' 855 769 131.65      
12 A' 415 373 6.67      
13 A' 288 259 3.45      
14 A" 3277 2944 38.24      
15 A" 3235 2907 36.71      
16 A" 3131 2813 39.81      
17 A" 1668 1499 15.54      
18 A" 1638 1472 0.00      
19 A" 1632 1466 12.69      
20 A" 1589 1428 3.72      
21 A" 1280 1151 39.28      
22 A" 1200 1078 0.08      
23 A" 1130 1015 9.12      
24 A" 243 218 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 21827.7 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 19612.2 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/6-31G*
ABC
1.18323 0.31266 0.27666

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.574 0.000
H2 -0.761 1.191 0.000
C3 0.026 -0.220 1.210
C4 0.026 -0.220 -1.210
H5 -0.806 -0.925 1.276
H6 -0.806 -0.925 -1.276
H7 0.948 -0.791 1.267
H8 0.948 -0.791 -1.267
H9 -0.011 0.433 2.074
H10 -0.011 0.433 -2.074

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.00061.44681.44682.13732.13732.07712.07712.07922.0792
H21.00062.01832.01832.47132.47132.90692.90692.33212.3321
C31.44682.01832.41921.09332.71441.08512.70301.08403.3482
C41.44682.01832.41922.71441.09332.70301.08513.34821.0840
H52.13732.47131.09332.71442.55141.75893.09151.76483.7011
H62.13732.47132.71441.09332.55143.09151.75893.70111.7648
H72.07712.90691.08512.70301.75893.09152.53331.75173.6847
H82.07712.90692.70301.08513.09151.75892.53333.68471.7517
H92.07922.33211.08403.34821.76483.70111.75173.68474.1482
H102.07922.33213.34821.08403.70111.76483.68471.75174.1482

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.862 N1 C3 H7 109.420
N1 C3 H9 109.654 N1 C4 H6 113.862
N1 C4 H8 109.420 N1 C4 H10 109.654
H2 N1 C3 109.771 H2 N1 C4 109.771
C3 N1 C4 113.457 H5 C3 H7 107.696
H5 C3 H9 108.295 H6 C4 H8 107.696
H6 C4 H10 108.295 H7 C3 H9 107.721
H8 C4 H10 107.721
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.676      
2 H 0.335      
3 C -0.291      
4 C -0.291      
5 H 0.131      
6 H 0.131      
7 H 0.164      
8 H 0.164      
9 H 0.167      
10 H 0.167      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.043 -0.466 0.000 1.143
CHELPG -1.000 -0.491 0.000 1.114
AIM 0.012 0.647 0.000 0.647
ESP -1.014 -0.488 0.000 1.125


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.834 -2.164 -0.002
y -2.164 -21.251 0.001
z -0.002 0.001 -19.610
Traceless
 xyz
x -0.404 -2.164 -0.002
y -2.164 -1.029 0.001
z -0.002 0.001 1.433
Polar
3z2-r22.866
x2-y20.417
xy-2.164
xz-0.002
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.864 -0.155 0.001
y -0.155 4.021 -0.000
z 0.001 -0.000 4.654


<r2> (average value of r2) Å2
<r2> 56.799
(<r2>)1/2 7.537