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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3PW91/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/3-21G
 hartrees
Energy at 0K-134.374910
Energy at 298.15K-134.383054
Nuclear repulsion energy83.428767
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 B3PW91/3-21G
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' 3466 3332 0.68      
2 A' 3123 3002 34.05      
3 A' 3071 2952 51.58      
4 A' 2937 2823 155.55      
5 A' 1587 1526 1.80      
6 A' 1555 1495 16.80      
7 A' 1504 1446 1.72      
8 A' 1275 1226 1.71      
9 A' 1189 1143 0.61      
10 A' 945 909 0.67      
11 A' 694 667 149.34      
12 A' 376 362 15.22      
13 A' 255 245 4.46      
14 A" 3122 3001 21.12      
15 A" 3071 2952 22.37      
16 A" 2929 2815 45.62      
17 A" 1578 1517 11.13      
18 A" 1545 1485 10.60      
19 A" 1516 1457 3.98      
20 A" 1477 1420 0.26      
21 A" 1162 1117 29.47      
22 A" 1117 1074 0.44      
23 A" 1048 1007 13.21      
24 A" 256 246 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 20398.6 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 19607.2 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 B3PW91/3-21G
ABC
1.13627 0.30547 0.26887

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.025 0.585 0.000
H2 -0.747 1.257 0.000
C3 0.025 -0.227 1.225
C4 0.025 -0.227 -1.225
H5 -0.816 -0.946 1.301
H6 -0.816 -0.946 -1.301
H7 0.957 -0.803 1.266
H8 0.957 -0.803 -1.266
H9 -0.003 0.433 2.099
H10 -0.003 0.433 -2.099

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02301.46971.46972.17772.17772.09802.09802.10462.1046
H21.02302.07312.07312.55882.55882.95842.95842.37462.3746
C31.46972.07312.44961.10842.75681.09702.72161.09543.3886
C41.46972.07312.44962.75681.10842.72161.09703.38861.0954
H52.17772.55881.10842.75682.60101.77883.12281.78863.7573
H62.17772.55882.75681.10842.60103.12281.77883.75731.7886
H72.09802.95841.09702.72161.77883.12282.53261.77253.7112
H82.09802.95842.72161.09703.12281.77882.53263.71121.7725
H92.10462.37461.09543.38861.78863.75731.77253.71124.1977
H102.10462.37463.38861.09543.75731.78863.71121.77254.1977

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.546 N1 C3 H7 108.777
N1 C3 H9 109.393 N1 C4 H6 114.546
N1 C4 H8 108.777 N1 C4 H10 109.393
H2 N1 C3 111.268 H2 N1 C4 111.268
C3 N1 C4 112.888 H5 C3 H7 107.527
H5 C3 H9 108.498 H6 C4 H8 107.527
H6 C4 H10 108.498 H7 C3 H9 107.896
H8 C4 H10 107.896
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.589      
2 H 0.285      
3 C -0.455      
4 C -0.455      
5 H 0.173      
6 H 0.173      
7 H 0.219      
8 H 0.219      
9 H 0.215      
10 H 0.215      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.016 -0.380 0.000 1.085
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.760 -2.246 0.000
y -2.246 -20.716 0.000
z 0.000 0.000 -19.006
Traceless
 xyz
x -0.900 -2.246 0.000
y -2.246 -0.833 0.000
z 0.000 0.000 1.733
Polar
3z2-r23.465
x2-y2-0.044
xy-2.246
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 57.778
(<r2>)1/2 7.601