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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-135.127716
Energy at 298.15K-135.135870
Nuclear repulsion energy84.257013
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 B3PW91/6-31G(2df,p)
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' 3555 3417 0.20      
2 A' 3116 2995 32.61      
3 A' 3061 2943 51.40      
4 A' 2944 2830 132.76      
5 A' 1514 1455 1.48      
6 A' 1491 1433 10.01      
7 A' 1464 1408 1.03      
8 A' 1271 1222 0.06      
9 A' 1188 1142 7.01      
10 A' 963 925 2.91      
11 A' 778 748 110.67      
12 A' 379 364 6.04      
13 A' 262 252 2.22      
14 A" 3115 2995 23.56      
15 A" 3062 2944 22.94      
16 A" 2939 2825 49.19      
17 A" 1515 1457 11.26      
18 A" 1481 1424 2.40      
19 A" 1470 1413 7.25      
20 A" 1434 1379 2.69      
21 A" 1194 1148 30.56      
22 A" 1101 1059 0.52      
23 A" 1034 994 8.30      
24 A" 237 228 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 20282.4 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 19499.5 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 B3PW91/6-31G(2df,p)
ABC
1.15943 0.31236 0.27586

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.582 0.000
H2 -0.785 1.188 0.000
C3 0.027 -0.220 1.207
C4 0.027 -0.220 -1.207
H5 -0.798 -0.956 1.268
H6 -0.798 -0.956 -1.268
H7 0.967 -0.781 1.273
H8 0.967 -0.781 -1.273
H9 -0.031 0.430 2.086
H10 -0.031 0.430 -2.086

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01311.44971.44972.15672.15672.08872.08872.09232.0923
H21.01312.02482.02482.49032.49032.92702.92702.34412.3441
C31.44972.02482.41491.10642.71071.09672.71131.09453.3575
C41.44972.02482.41492.71071.10642.71131.09673.35751.0945
H52.15672.49031.10642.71072.53581.77343.09861.78223.7089
H62.15672.49032.71071.10642.53583.09861.77343.70891.7822
H72.08872.92701.09672.71131.77343.09862.54611.76733.7075
H82.08872.92702.71131.09673.09861.77342.54613.70751.7673
H92.09232.34411.09453.35751.78223.70891.76733.70754.1720
H102.09232.34413.35751.09453.70891.78223.70751.76734.1720

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.413 N1 C3 H7 109.437
N1 C3 H9 109.868 N1 C4 H6 114.413
N1 C4 H8 109.437 N1 C4 H10 109.868
H2 N1 C3 109.322 H2 N1 C4 109.322
C3 N1 C4 112.796 H5 C3 H7 107.207
H5 C3 H9 108.147 H6 C4 H8 107.207
H6 C4 H10 108.147 H7 C3 H9 107.523
H8 C4 H10 107.523
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.312      
2 H 0.241      
3 C -0.356      
4 C -0.356      
5 H 0.110      
6 H 0.110      
7 H 0.143      
8 H 0.143      
9 H 0.139      
10 H 0.139      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.869 -0.278 0.000 0.913
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.360 -1.988 0.000
y -1.988 -20.791 0.000
z 0.000 0.000 -19.505
Traceless
 xyz
x -0.212 -1.988 0.000
y -1.988 -0.859 0.000
z 0.000 0.000 1.071
Polar
3z2-r22.142
x2-y20.431
xy-1.988
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.233 -0.112 0.000
y -0.112 4.454 0.000
z 0.000 0.000 5.329


<r2> (average value of r2) Å2
<r2> 56.838
(<r2>)1/2 7.539