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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3LYP/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 B3LYP/6-31G**
 hartrees
Energy at 0K-135.174023
Energy at 298.15K-135.182199
Nuclear repulsion energy83.984276
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/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' 3522 3384 0.81      
2 A' 3112 2990 40.33      
3 A' 3063 2943 56.09      
4 A' 2942 2826 154.68      
5 A' 1533 1473 0.70      
6 A' 1510 1451 8.30      
7 A' 1483 1425 1.19      
8 A' 1275 1225 0.17      
9 A' 1195 1148 6.43      
10 A' 952 914 1.55      
11 A' 785 754 123.15      
12 A' 385 370 6.21      
13 A' 269 259 2.69      
14 A" 3111 2990 27.72      
15 A" 3062 2942 26.27      
16 A" 2935 2819 47.63      
17 A" 1530 1470 11.05      
18 A" 1497 1439 5.15      
19 A" 1485 1427 7.04      
20 A" 1454 1397 3.45      
21 A" 1179 1133 32.76      
22 A" 1106 1063 0.11      
23 A" 1040 999 9.81      
24 A" 243 234 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 20333.4 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 19536.3 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 B3LYP/6-31G**
ABC
1.15477 0.30953 0.27348

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.584 0.000
H2 -0.791 1.187 0.000
C3 0.027 -0.222 1.214
C4 0.027 -0.222 -1.214
H5 -0.797 -0.957 1.276
H6 -0.797 -0.957 -1.276
H7 0.968 -0.781 1.279
H8 0.968 -0.781 -1.279
H9 -0.031 0.431 2.091
H10 -0.031 0.431 -2.091

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01651.45671.45672.16392.16392.09352.09352.09702.0970
H21.01652.03162.03162.49562.49562.93292.93292.34982.3498
C31.45672.03162.42771.10652.72421.09632.72251.09433.3687
C41.45672.03162.42772.72421.10652.72251.09633.36871.0943
H52.16392.49561.10652.72422.55261.77383.11061.78243.7216
H62.16392.49562.72421.10652.55263.11061.77383.72161.7824
H72.09352.93291.09632.72251.77383.11062.55801.76723.7174
H82.09352.93292.72251.09633.11061.77382.55803.71741.7672
H92.09702.34981.09433.36871.78243.72161.76723.71744.1813
H102.09702.34983.36871.09433.72161.78243.71741.76724.1813

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.490 N1 C3 H7 109.358
N1 C3 H9 109.764 N1 C4 H6 114.490
N1 C4 H8 109.358 N1 C4 H10 109.764
H2 N1 C3 109.165 H2 N1 C4 109.165
C3 N1 C4 112.876 H5 C3 H7 107.268
H5 C3 H9 108.167 H6 C4 H8 107.268
H6 C4 H10 108.167 H7 C3 H9 107.549
H8 C4 H10 107.549
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.484      
2 H 0.236      
3 C -0.169      
4 C -0.169      
5 H 0.077      
6 H 0.077      
7 H 0.111      
8 H 0.111      
9 H 0.105      
10 H 0.105      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.937 -0.354 0.000 1.001
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.632 -2.080 0.000
y -2.080 -21.095 0.000
z 0.000 0.000 -19.521
Traceless
 xyz
x -0.324 -2.080 0.000
y -2.080 -1.019 0.000
z 0.000 0.000 1.343
Polar
3z2-r22.685
x2-y20.463
xy-2.080
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.104 -0.149 0.000
y -0.149 4.333 0.000
z 0.000 0.000 5.158


<r2> (average value of r2) Å2
<r2> 57.295
(<r2>)1/2 7.569