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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: BLYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/cc-pVTZ
 hartrees
Energy at 0K-135.139835
Energy at 298.15K-135.147913
Nuclear repulsion energy83.466190
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 BLYP/cc-pVTZ
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' 3404 3394 0.62      
2 A' 3013 3004 36.54      
3 A' 2966 2958 51.40      
4 A' 2840 2831 184.01      
5 A' 1481 1477 1.42      
6 A' 1456 1452 9.13      
7 A' 1430 1426 0.32      
8 A' 1232 1228 0.18      
9 A' 1151 1148 7.12      
10 A' 905 902 0.48      
11 A' 744 742 109.61      
12 A' 372 371 5.41      
13 A' 253 252 2.37      
14 A" 3012 3003 29.65      
15 A" 2966 2958 26.63      
16 A" 2835 2826 51.49      
17 A" 1480 1475 9.85      
18 A" 1448 1444 4.24      
19 A" 1438 1434 3.92      
20 A" 1404 1400 4.12      
21 A" 1110 1106 29.02      
22 A" 1065 1061 0.17      
23 A" 1005 1002 10.68      
24 A" 229 229 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 19619.8 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 19560.9 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 BLYP/cc-pVTZ
ABC
1.14463 0.30460 0.26925

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.586 0.000
H2 -0.792 1.195 0.000
C3 0.027 -0.224 1.225
C4 0.027 -0.224 -1.225
H5 -0.795 -0.966 1.282
H6 -0.795 -0.966 -1.282
H7 0.974 -0.776 1.296
H8 0.974 -0.776 -1.296
H9 -0.041 0.433 2.101
H10 -0.041 0.433 -2.101

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02031.46871.46872.17452.17452.10552.10552.10732.1073
H21.02032.04532.04532.51182.51182.94662.94662.35732.3573
C31.46872.04532.45021.10952.74061.09862.74921.09653.3906
C41.46872.04532.45022.74061.10952.74921.09863.39061.0965
H52.17452.51181.10952.74062.56301.77953.13211.78813.7370
H62.17452.51182.74061.10952.56303.13211.77953.73701.7881
H72.10552.94661.09862.74921.77953.13212.59211.77183.7455
H82.10552.94662.74921.09863.13211.77952.59213.74551.7718
H92.10732.35731.09653.39061.78813.73701.77183.74554.2012
H102.10732.35733.39061.09653.73701.78813.74551.77184.2012

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.290 N1 C3 H7 109.352
N1 C3 H9 109.618 N1 C4 H6 114.290
N1 C4 H8 109.352 N1 C4 H10 109.618
H2 N1 C3 109.190 H2 N1 C4 109.190
C3 N1 C4 113.057 H5 C3 H7 107.403
H5 C3 H9 108.311 H6 C4 H8 107.403
H6 C4 H10 108.311 H7 C3 H9 107.647
H8 C4 H10 107.647
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.195      
2 H 0.103      
3 C -0.168      
4 C -0.168      
5 H 0.044      
6 H 0.044      
7 H 0.085      
8 H 0.085      
9 H 0.086      
10 H 0.086      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.825 -0.258 0.000 0.864
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.246 -2.052 0.000
y -2.052 -21.771 0.000
z 0.000 0.000 -20.246
Traceless
 xyz
x -0.238 -2.052 0.000
y -2.052 -1.025 0.000
z 0.000 0.000 1.262
Polar
3z2-r22.525
x2-y20.524
xy-2.052
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> 58.338
(<r2>)1/2 7.638