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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: BLYP/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 BLYP/cc-pVDZ
 hartrees
Energy at 0K-135.080994
Energy at 298.15K-135.089108
Nuclear repulsion energy83.157248
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-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' 3356 3362 2.31      
2 A' 3012 3017 37.41      
3 A' 2960 2965 57.46      
4 A' 2821 2826 187.57      
5 A' 1451 1453 0.39      
6 A' 1425 1428 6.66      
7 A' 1409 1411 2.06      
8 A' 1224 1226 0.14      
9 A' 1139 1141 7.12      
10 A' 921 923 0.32      
11 A' 772 773 104.41      
12 A' 375 375 4.56      
13 A' 269 269 2.14      
14 A" 3012 3017 30.24      
15 A" 2960 2965 27.48      
16 A" 2812 2817 57.39      
17 A" 1460 1463 7.80      
18 A" 1420 1423 5.09      
19 A" 1406 1408 7.45      
20 A" 1383 1385 9.12      
21 A" 1125 1127 30.32      
22 A" 1056 1057 0.41      
23 A" 998 999 8.63      
24 A" 240 241 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 19503.1 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 19534.3 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-pVDZ
ABC
1.12635 0.30478 0.26923

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.028 0.593 0.000
H2 -0.819 1.181 0.000
C3 0.028 -0.223 1.221
C4 0.028 -0.223 -1.221
H5 -0.801 -0.979 1.284
H6 -0.801 -0.979 -1.284
H7 0.985 -0.784 1.291
H8 0.985 -0.784 -1.291
H9 -0.039 0.435 2.112
H10 -0.039 0.435 -2.112

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.03051.46871.46872.19202.19202.11582.11582.11872.1187
H21.03052.04392.04392.51252.51252.96262.96262.37142.3714
C31.46872.04392.44301.12352.74491.11152.74661.10893.3982
C41.46872.04392.44302.74491.12352.74661.11153.39821.1089
H52.19202.51251.12352.74492.56751.79633.13951.80723.7563
H62.19202.51252.74491.12352.56753.13951.79633.75631.8072
H72.11582.96261.11152.74661.79633.13952.58221.79063.7566
H82.11582.96262.74661.11153.13951.79632.58223.75661.7906
H92.11872.37141.10893.39821.80723.75631.79063.75664.2235
H102.11872.37143.39821.10893.75631.80723.75661.79064.2235

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.826 N1 C3 H7 109.401
N1 C3 H9 109.779 N1 C4 H6 114.826
N1 C4 H8 109.401 N1 C4 H10 109.779
H2 N1 C3 108.467 H2 N1 C4 108.467
C3 N1 C4 112.548 H5 C3 H7 106.971
H5 C3 H9 108.095 H6 C4 H8 106.971
H6 C4 H10 108.095 H7 C3 H9 107.497
H8 C4 H10 107.497
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.172      
2 H 0.064      
3 C 0.057      
4 C 0.057      
5 H -0.017      
6 H -0.017      
7 H 0.012      
8 H 0.012      
9 H 0.002      
10 H 0.002      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.786 -0.179 0.000 0.806
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.900 -1.956 0.000
y -1.956 -21.399 0.000
z 0.000 0.000 -20.097
Traceless
 xyz
x -0.152 -1.956 0.000
y -1.956 -0.901 0.000
z 0.000 0.000 1.053
Polar
3z2-r22.105
x2-y20.499
xy-1.956
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.439 -0.097 0.000
y -0.097 4.719 0.000
z 0.000 0.000 5.765


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000