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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-135.090320
Energy at 298.15K-135.098434
Nuclear repulsion energy83.287782
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/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' 3391 3365 3.45      
2 A' 3032 3009 41.99      
3 A' 2983 2960 54.97      
4 A' 2852 2830 172.61      
5 A' 1495 1483 0.31      
6 A' 1471 1459 6.92      
7 A' 1443 1432 0.79      
8 A' 1240 1230 0.37      
9 A' 1159 1150 4.74      
10 A' 919 912 0.11      
11 A' 764 758 115.73      
12 A' 375 372 5.48      
13 A' 265 263 2.45      
14 A" 3031 3008 29.14      
15 A" 2982 2959 29.01      
16 A" 2844 2822 51.77      
17 A" 1490 1478 8.62      
18 A" 1457 1446 7.52      
19 A" 1441 1430 4.25      
20 A" 1415 1404 6.22      
21 A" 1122 1114 30.66      
22 A" 1070 1062 0.01      
23 A" 1009 1001 11.34      
24 A" 244 242 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 19746.8 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 19594.8 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/6-31G**
ABC
1.13259 0.30462 0.26906

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.028 0.592 0.000
H2 -0.813 1.180 0.000
C3 0.028 -0.224 1.224
C4 0.028 -0.224 -1.224
H5 -0.794 -0.975 1.284
H6 -0.794 -0.975 -1.284
H7 0.980 -0.776 1.292
H8 0.980 -0.776 -1.292
H9 -0.042 0.432 2.105
H10 -0.042 0.432 -2.105

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02611.47091.47092.18622.18622.10952.10952.11262.1126
H21.02612.04372.04372.50872.50872.95222.95222.36392.3639
C31.47092.04372.44721.11472.74331.10352.74611.10143.3938
C41.47092.04372.44722.74331.11472.74611.10353.39381.1014
H52.18622.50871.11472.74332.56751.78553.13401.79493.7461
H62.18622.50872.74331.11472.56753.13401.78553.74611.7949
H72.10952.95221.10352.74611.78553.13402.58381.77963.7479
H82.10952.95222.74611.10353.13401.78552.58383.74791.7796
H92.11262.36391.10143.39381.79493.74611.77963.74794.2109
H102.11262.36393.39381.10143.74611.79493.74791.77964.2109

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.758 N1 C3 H7 109.224
N1 C3 H9 109.591 N1 C4 H6 114.758
N1 C4 H8 109.224 N1 C4 H10 109.591
H2 N1 C3 108.542 H2 N1 C4 108.542
C3 N1 C4 112.579 H5 C3 H7 107.213
H5 C3 H9 108.176 H6 C4 H8 107.213
H6 C4 H10 108.176 H7 C3 H9 107.631
H8 C4 H10 107.631
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.441      
2 H 0.221      
3 C -0.148      
4 C -0.148      
5 H 0.066      
6 H 0.066      
7 H 0.100      
8 H 0.100      
9 H 0.092      
10 H 0.092      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.904 -0.339 0.000 0.965
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.700 -2.053 0.000
y -2.053 -21.262 0.000
z 0.000 0.000 -19.661
Traceless
 xyz
x -0.238 -2.053 0.000
y -2.053 -1.082 0.000
z 0.000 0.000 1.320
Polar
3z2-r22.640
x2-y20.563
xy-2.053
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> 58.091
(<r2>)1/2 7.622