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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: PBEPBE/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 PBEPBE/6-31G**
 hartrees
Energy at 0K-134.980096
Energy at 298.15K-134.988225
Nuclear repulsion energy83.713964
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/6-31G**
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' 3437 3390 1.10      
2 A' 3055 3014 33.69      
3 A' 2998 2957 52.15      
4 A' 2865 2826 159.13      
5 A' 1484 1464 0.86      
6 A' 1459 1439 9.47      
7 A' 1431 1411 1.44      
8 A' 1236 1219 0.24      
9 A' 1154 1138 4.15      
10 A' 941 928 1.29      
11 A' 770 759 122.06      
12 A' 375 369 5.92      
13 A' 268 264 2.58      
14 A" 3055 3013 24.47      
15 A" 2999 2958 24.23      
16 A" 2858 2819 55.12      
17 A" 1481 1460 11.01      
18 A" 1446 1426 6.34      
19 A" 1433 1413 6.38      
20 A" 1401 1382 2.32      
21 A" 1157 1141 29.90      
22 A" 1072 1058 0.82      
23 A" 1006 993 9.56      
24 A" 248 244 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 19813.8 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 19542.4 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 PBEPBE/6-31G**
ABC
1.13688 0.30962 0.27314

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.590 0.000
H2 -0.809 1.182 0.000
C3 0.027 -0.222 1.212
C4 0.027 -0.222 -1.212
H5 -0.793 -0.977 1.270
H6 -0.793 -0.977 -1.270
H7 0.981 -0.775 1.280
H8 0.981 -0.775 -1.280
H9 -0.042 0.429 2.098
H10 -0.042 0.429 -2.098

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02451.45911.45912.17752.17752.10072.10072.10562.1056
H21.02452.03492.03492.50502.50502.94522.94522.35772.3577
C31.45912.03492.42351.11592.72031.10452.72481.10213.3741
C41.45912.03492.42352.72031.11592.72481.10453.37411.1021
H52.17752.50501.11592.72032.53961.78553.11291.79593.7260
H62.17752.50502.72031.11592.53963.11291.78553.72601.7959
H72.10072.94521.10452.72481.78553.11292.56021.77913.7294
H82.10072.94522.72481.10453.11291.78552.56023.72941.7791
H92.10562.35771.10213.37411.79593.72601.77913.72944.1964
H102.10562.35773.37411.10213.72601.79593.72941.77914.1964

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.823 N1 C3 H7 109.272
N1 C3 H9 109.809 N1 C4 H6 114.823
N1 C4 H8 109.272 N1 C4 H10 109.809
H2 N1 C3 108.777 H2 N1 C4 108.777
C3 N1 C4 112.293 H5 C3 H7 107.060
H5 C3 H9 108.138 H6 C4 H8 107.060
H6 C4 H10 108.138 H7 C3 H9 107.466
H8 C4 H10 107.466
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.462      
2 H 0.243      
3 C -0.230      
4 C -0.230      
5 H 0.091      
6 H 0.091      
7 H 0.127      
8 H 0.127      
9 H 0.121      
10 H 0.121      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.920 -0.320 0.000 0.975
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.621 -2.108 0.000
y -2.108 -21.145 0.000
z 0.000 0.000 -19.536
Traceless
 xyz
x -0.280 -2.108 0.000
y -2.108 -1.066 0.000
z 0.000 0.000 1.347
Polar
3z2-r22.693
x2-y20.524
xy-2.108
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.220 -0.130 0.000
y -0.130 4.474 0.000
z 0.000 0.000 5.364


<r2> (average value of r2) Å2
<r2> 57.454
(<r2>)1/2 7.580