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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-133.487472
Energy at 298.15K-133.495491
Nuclear repulsion energy82.045493
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 B3LYP/STO-3G
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' 3549 3167 14.21      
2 A' 3467 3094 1.31      
3 A' 3414 3047 15.42      
4 A' 3254 2904 17.32      
5 A' 1684 1503 1.38      
6 A' 1668 1489 8.42      
7 A' 1595 1424 0.24      
8 A' 1358 1212 7.94      
9 A' 1243 1109 1.34      
10 A' 1010 901 5.03      
11 A' 835 745 50.50      
12 A' 403 360 3.80      
13 A' 272 242 2.20      
14 A" 3467 3094 0.34      
15 A" 3416 3048 0.08      
16 A" 3255 2904 13.07      
17 A" 1684 1503 2.74      
18 A" 1663 1484 5.90      
19 A" 1595 1424 0.68      
20 A" 1561 1393 5.71      
21 A" 1195 1067 4.21      
22 A" 1134 1012 1.58      
23 A" 1070 955 8.08      
24 A" 244 218 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 22017.2 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 19648.2 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 B3LYP/STO-3G
ABC
1.05582 0.30020 0.26299

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.033 0.641 0.000
H2 -0.922 1.107 0.000
C3 0.033 -0.239 1.234
C4 0.033 -0.239 -1.234
H5 -0.783 -0.993 1.252
H6 -0.783 -0.993 -1.252
H7 0.997 -0.773 1.287
H8 0.997 -0.773 -1.287
H9 -0.063 0.404 2.125
H10 -0.063 0.404 -2.125

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.06241.51581.51582.21422.21422.14182.14182.14072.1407
H21.06242.06082.06082.44892.44892.97922.97922.39792.3979
C31.51582.06082.46781.11062.72261.10362.75141.10363.4217
C41.51582.06082.46782.72261.11062.75141.10363.42171.1036
H52.21422.44891.11062.72262.50381.79343.10831.79843.7252
H62.21422.44892.72261.11062.50383.10831.79343.72521.7984
H72.14182.97921.10362.75141.79343.10832.57401.79233.7621
H82.14182.97922.75141.10363.10831.79342.57403.76211.7923
H92.14072.39791.10363.42171.79843.72521.79233.76214.2508
H102.14072.39793.42171.10363.72521.79843.76211.79234.2508

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.045 N1 C3 H7 108.680
N1 C3 H9 108.596 N1 C4 H6 114.045
N1 C4 H8 108.680 N1 C4 H10 108.596
H2 N1 C3 104.756 H2 N1 C4 104.756
C3 N1 C4 108.983 H5 C3 H7 108.187
H5 C3 H9 108.628 H6 C4 H8 108.187
H6 C4 H10 108.628 H7 C3 H9 108.586
H8 C4 H10 108.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.292      
2 H 0.151      
3 C -0.150      
4 C -0.150      
5 H 0.062      
6 H 0.062      
7 H 0.079      
8 H 0.079      
9 H 0.079      
10 H 0.079      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.128 -0.862 0.000 1.420
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.880 -1.614 0.000
y -1.614 -20.191 0.000
z 0.000 0.000 -18.287
Traceless
 xyz
x 0.359 -1.614 0.000
y -1.614 -1.608 0.000
z 0.000 0.000 1.249
Polar
3z2-r22.497
x2-y21.311
xy-1.614
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.082 -0.301 0.000
y -0.301 2.146 0.000
z 0.000 0.000 2.827


<r2> (average value of r2) Å2
<r2> 58.071
(<r2>)1/2 7.620