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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3LYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/cc-pVDZ
 hartrees
Energy at 0K-135.166470
Energy at 298.15K-135.174645
Nuclear repulsion energy83.836933
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 B3LYP/cc-pVDZ
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' 3487 3382 0.34      
2 A' 3096 3003 35.99      
3 A' 3044 2953 58.02      
4 A' 2917 2830 165.57      
5 A' 1491 1447 0.96      
6 A' 1468 1424 7.99      
7 A' 1449 1406 2.74      
8 A' 1260 1222 0.03      
9 A' 1176 1141 8.57      
10 A' 954 925 2.82      
11 A' 794 770 107.84      
12 A' 384 372 5.13      
13 A' 271 263 2.37      
14 A" 3096 3003 27.85      
15 A" 3044 2952 25.30      
16 A" 2910 2823 51.53      
17 A" 1504 1459 10.66      
18 A" 1463 1419 3.83      
19 A" 1448 1405 8.26      
20 A" 1422 1380 5.89      
21 A" 1182 1147 31.48      
22 A" 1090 1057 0.47      
23 A" 1027 996 7.55      
24 A" 240 232 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 20108.6 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 19505.4 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 B3LYP/cc-pVDZ
ABC
1.14781 0.30949 0.27350

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.585 0.000
H2 -0.799 1.184 0.000
C3 0.027 -0.221 1.212
C4 0.027 -0.221 -1.212
H5 -0.801 -0.964 1.274
H6 -0.801 -0.964 -1.274
H7 0.974 -0.784 1.281
H8 0.974 -0.784 -1.281
H9 -0.033 0.433 2.097
H10 -0.033 0.433 -2.097

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02101.45521.45522.17002.17002.10052.10052.10332.1033
H21.02102.03122.03122.49772.49772.94292.94292.35572.3557
C31.45522.03122.42431.11482.72441.10412.72611.10173.3736
C41.45522.03122.42432.72441.11482.72611.10413.37361.1017
H52.17002.49771.11482.72442.54891.78443.11701.79403.7295
H62.17002.49772.72441.11482.54893.11701.78443.72951.7940
H72.10052.94291.10412.72611.78443.11702.56261.77783.7294
H82.10052.94292.72611.10413.11701.78442.56263.72941.7778
H92.10332.35571.10173.37361.79403.72951.77783.72944.1940
H102.10332.35573.37361.10173.72951.79403.72941.77784.1940

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.554 N1 C3 H7 109.550
N1 C3 H9 109.924 N1 C4 H6 114.554
N1 C4 H8 109.550 N1 C4 H10 109.924
H2 N1 C3 108.959 H2 N1 C4 108.959
C3 N1 C4 112.808 H5 C3 H7 107.061
H5 C3 H9 108.073 H6 C4 H8 107.061
H6 C4 H10 108.073 H7 C3 H9 107.410
H8 C4 H10 107.410
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.218      
2 H 0.074      
3 C 0.040      
4 C 0.040      
5 H -0.006      
6 H -0.006      
7 H 0.023      
8 H 0.023      
9 H 0.015      
10 H 0.015      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.826 -0.220 0.000 0.855
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.880 0.000 0.000
y 0.000 -20.352 1.885
z 0.000 1.885 -21.588
Traceless
 xyz
x 1.090 0.000 0.000
y 0.000 0.382 1.885
z 0.000 1.885 -1.472
Polar
3z2-r2-2.944
x2-y20.472
xy0.000
xz0.000
yz1.885


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.482 -0.001 -0.001
y -0.001 4.582 0.048
z -0.001 0.048 4.268


<r2> (average value of r2) Å2
<r2> 57.497
(<r2>)1/2 7.583