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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-135.076464
Energy at 298.15K-135.084624
HF Energy-135.076464
Nuclear repulsion energy 
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 B97D3/6-31G*
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' 3420 3353 3.36      
2 A' 3063 3003 48.14      
3 A' 3011 2952 60.94      
4 A' 2875 2818 188.59      
5 A' 1519 1489 0.54      
6 A' 1496 1467 8.37      
7 A' 1467 1438 0.84      
8 A' 1262 1237 0.46      
9 A' 1179 1156 5.70      
10 A' 940 921 0.20      
11 A' 789 774 123.64      
12 A' 386 378 5.73      
13 A' 276 270 2.68      
14 A" 3063 3003 32.45      
15 A" 3010 2951 34.42      
16 A" 2865 2809 57.03      
17 A" 1516 1486 9.78      
18 A" 1483 1454 5.77      
19 A" 1471 1442 6.88      
20 A" 1435 1407 4.77      
21 A" 1150 1127 34.32      
22 A" 1090 1068 0.03      
23 A" 1027 1007 11.14      
24 A" 244 240 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 20016.7 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19624.4 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 B97D3/6-31G*
ABC
1.13675 0.30974 0.27321

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.028 0.592 0.000
H2 -0.811 1.176 0.000
C3 0.028 -0.223 1.213
C4 0.028 -0.223 -1.213
H5 -0.794 -0.972 1.266
H6 -0.794 -0.972 -1.266
H7 0.979 -0.775 1.275
H8 0.979 -0.775 -1.275
H9 -0.041 0.429 2.095
H10 -0.041 0.429 -2.095

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02201.46131.46132.17362.17362.09762.09762.10262.1026
H21.02202.03292.03292.49372.49372.93882.93882.35382.3538
C31.46132.03292.42531.11312.71641.10132.72011.09953.3722
C41.46132.03292.42532.71641.11312.72011.10133.37221.0995
H52.17362.49371.11312.71642.53161.78373.10461.79373.7183
H62.17362.49372.71641.11312.53163.10461.78373.71831.7937
H72.09762.93881.10132.72011.78373.10462.55051.77823.7215
H82.09762.93882.72011.10133.10461.78372.55053.72151.7782
H92.10262.35381.09953.37221.79373.71831.77823.72154.1903
H102.10262.35383.37221.09953.71831.79373.72151.77824.1903

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.702 N1 C3 H7 109.157
N1 C3 H9 109.612 N1 C4 H6 114.702
N1 C4 H8 109.157 N1 C4 H10 109.612
H2 N1 C3 109.456 H2 N1 C4 109.456
C3 N1 C4 112.907 H5 C3 H7 107.288
H5 C3 H9 108.209 H6 C4 H8 107.288
H6 C4 H10 108.209 H7 C3 H9 107.630
H8 C4 H10 107.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.514      
2 H 0.295      
3 C -0.317      
4 C -0.317      
5 H 0.119      
6 H 0.119      
7 H 0.155      
8 H 0.155      
9 H 0.152      
10 H 0.152      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.951 -0.360 0.000 1.017
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.504 -2.136 0.000
y -2.136 -21.120 0.000
z 0.000 0.000 -19.516
Traceless
 xyz
x -0.186 -2.136 0.000
y -2.136 -1.110 0.000
z 0.000 0.000 1.296
Polar
3z2-r22.592
x2-y20.617
xy-2.136
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.132 -0.123 0.000
y -0.123 4.375 0.000
z 0.000 0.000 5.218


<r2> (average value of r2) Å2
<r2> 57.360
(<r2>)1/2 7.574