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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: PBEPBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-134.999940
Energy at 298.15K-135.008077
Nuclear repulsion energy83.781189
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 PBEPBE/6-311G*
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' 3419 3384 2.54      
2 A' 3037 3005 42.45      
3 A' 2984 2953 58.62      
4 A' 2845 2815 200.80      
5 A' 1488 1473 2.65      
6 A' 1461 1446 14.46      
7 A' 1433 1418 1.58      
8 A' 1240 1227 0.44      
9 A' 1153 1141 6.05      
10 A' 937 927 1.56      
11 A' 777 769 126.73      
12 A' 377 373 5.63      
13 A' 269 266 2.89      
14 A" 3036 3005 30.10      
15 A" 2985 2954 29.15      
16 A" 2837 2808 59.60      
17 A" 1490 1474 12.83      
18 A" 1455 1440 5.43      
19 A" 1441 1426 7.12      
20 A" 1405 1391 0.69      
21 A" 1151 1139 28.51      
22 A" 1073 1062 0.62      
23 A" 1012 1001 9.43      
24 A" 244 242 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 19774.5 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 19568.9 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 PBEPBE/6-311G*
ABC
1.13768 0.31020 0.27358

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.591 0.000
H2 -0.806 1.184 0.000
C3 0.027 -0.223 1.211
C4 0.027 -0.223 -1.211
H5 -0.797 -0.972 1.266
H6 -0.797 -0.972 -1.266
H7 0.977 -0.778 1.279
H8 0.977 -0.778 -1.279
H9 -0.037 0.428 2.096
H10 -0.037 0.428 -2.096

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02321.45861.45862.17322.17322.10042.10042.10382.1038
H21.02322.03462.03462.50002.50002.94402.94402.35782.3578
C31.45862.03462.42161.11492.71591.10262.72221.10073.3712
C41.45862.03462.42162.71591.11492.72221.10263.37121.1007
H52.17322.50001.11492.71592.53271.78493.10881.79553.7207
H62.17322.50002.71591.11492.53273.10881.78493.72071.7955
H72.10042.94401.10262.72221.78493.10882.55801.77513.7251
H82.10042.94402.72221.10263.10881.78492.55803.72511.7751
H92.10382.35781.10073.37121.79553.72071.77513.72514.1930
H102.10382.35783.37121.10073.72071.79553.72511.77514.1930

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.571 N1 C3 H7 109.403
N1 C3 H9 109.788 N1 C4 H6 114.571
N1 C4 H8 109.403 N1 C4 H10 109.788
H2 N1 C3 108.870 H2 N1 C4 108.870
C3 N1 C4 112.221 H5 C3 H7 107.196
H5 C3 H9 108.268 H6 C4 H8 107.196
H6 C4 H10 108.268 H7 C3 H9 107.347
H8 C4 H10 107.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.471      
2 H 0.297      
3 C -0.527      
4 C -0.527      
5 H 0.180      
6 H 0.180      
7 H 0.220      
8 H 0.220      
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
  -0.952 -0.302 0.000 0.999
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.019 -2.212 0.000
y -2.212 -21.614 0.000
z 0.000 0.000 -20.004
Traceless
 xyz
x -0.210 -2.212 0.000
y -2.212 -1.103 0.000
z 0.000 0.000 1.313
Polar
3z2-r22.626
x2-y20.595
xy-2.212
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.502 -0.034 0.000
y -0.034 4.775 0.000
z 0.000 0.000 5.639


<r2> (average value of r2) Å2
<r2> 57.653
(<r2>)1/2 7.593