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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: mPW1PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-135.086502
Energy at 298.15K-135.094560
Nuclear repulsion energy83.892556
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 mPW1PW91/6-31G
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' 3619 3426 0.08      
2 A' 3161 2992 38.78      
3 A' 3096 2930 71.17      
4 A' 2962 2804 178.06      
5 A' 1575 1491 2.04      
6 A' 1543 1461 13.46      
7 A' 1516 1435 4.24      
8 A' 1297 1228 0.06      
9 A' 1202 1138 1.84      
10 A' 969 917 6.41      
11 A' 628 595 163.80      
12 A' 370 351 25.49      
13 A' 236 224 5.05      
14 A" 3159 2991 24.79      
15 A" 3096 2931 22.77      
16 A" 2954 2796 64.73      
17 A" 1568 1484 17.14      
18 A" 1538 1456 2.24      
19 A" 1525 1443 11.13      
20 A" 1495 1415 0.01      
21 A" 1232 1167 36.04      
22 A" 1141 1080 1.91      
23 A" 1071 1014 10.22      
24 A" 230 218 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 20590.8 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 19491.2 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 mPW1PW91/6-31G
ABC
1.18926 0.30396 0.26922

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.021 0.552 0.000
H2 -0.644 1.314 0.000
C3 0.021 -0.219 1.229
C4 0.021 -0.219 -1.229
H5 -0.839 -0.906 1.336
H6 -0.839 -0.906 -1.336
H7 0.932 -0.826 1.280
H8 0.932 -0.826 -1.280
H9 0.027 0.456 2.089
H10 0.027 0.456 -2.089

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01091.45111.45112.15692.15692.08912.08912.09092.0909
H21.01092.07402.07402.59812.59812.94872.94872.35562.3556
C31.45112.07402.45831.10632.79151.09512.73681.09253.3856
C41.45112.07402.45832.79151.10632.73681.09513.38561.0925
H52.15692.59811.10632.79152.67211.77323.15951.78073.7859
H62.15692.59812.79151.10632.67213.15951.77323.78591.7807
H72.08912.94871.09512.73681.77323.15952.55911.76463.7154
H82.08912.94872.73681.09513.15951.77322.55913.71541.7646
H92.09092.35561.09253.38561.78073.78591.76463.71544.1773
H102.09092.35563.38561.09253.78591.78073.71541.76464.1773

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.332 N1 C3 H7 109.479
N1 C3 H9 109.773 N1 C4 H6 114.332
N1 C4 H8 109.479 N1 C4 H10 109.773
H2 N1 C3 113.593 H2 N1 C4 113.593
C3 N1 C4 115.790 H5 C3 H7 107.321
H5 C3 H9 108.160 H6 C4 H8 107.321
H6 C4 H10 108.160 H7 C3 H9 107.538
H8 C4 H10 107.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.605      
2 H 0.303      
3 C -0.322      
4 C -0.322      
5 H 0.133      
6 H 0.133      
7 H 0.171      
8 H 0.171      
9 H 0.169      
10 H 0.169      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.994 -0.199 0.000 1.014
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.169 -2.237 0.000
y -2.237 -20.384 0.000
z 0.000 0.000 -19.113
Traceless
 xyz
x -1.420 -2.237 0.000
y -2.237 -0.244 0.000
z 0.000 0.000 1.663
Polar
3z2-r23.327
x2-y2-0.784
xy-2.237
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.853 -0.109 0.000
y -0.109 4.238 0.000
z 0.000 0.000 4.903


<r2> (average value of r2) Å2
<r2> 57.754
(<r2>)1/2 7.600