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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3LYP/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 B3LYP/cc-pVTZ
 hartrees
Energy at 0K-135.219966
Energy at 298.15K-135.228109
Nuclear repulsion energy84.154951
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-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' 3523 3406 0.02      
2 A' 3089 2986 35.67      
3 A' 3041 2940 51.54      
4 A' 2925 2827 165.27      
5 A' 1518 1468 2.09      
6 A' 1495 1445 10.48      
7 A' 1470 1421 0.72      
8 A' 1268 1226 0.08      
9 A' 1187 1147 8.31      
10 A' 939 908 2.72      
11 A' 766 740 112.30      
12 A' 381 368 5.98      
13 A' 258 249 2.46      
14 A" 3088 2985 27.96      
15 A" 3042 2940 24.79      
16 A" 2921 2823 47.20      
17 A" 1519 1468 12.30      
18 A" 1488 1438 2.49      
19 A" 1477 1428 5.64      
20 A" 1443 1394 2.63      
21 A" 1166 1127 32.37      
22 A" 1101 1064 0.01      
23 A" 1036 1001 8.80      
24 A" 230 222 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 20184.3 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 19510.2 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-pVTZ
ABC
1.16459 0.30984 0.27386

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.579 0.000
H2 -0.773 1.199 0.000
C3 0.027 -0.221 1.214
C4 0.027 -0.221 -1.214
H5 -0.797 -0.951 1.272
H6 -0.797 -0.951 -1.272
H7 0.963 -0.779 1.283
H8 0.963 -0.779 -1.283
H9 -0.033 0.430 2.086
H10 -0.033 0.430 -2.086

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01161.45451.45452.15382.15382.08992.08992.09242.0924
H21.01162.03232.03232.49822.49822.92782.92782.34322.3432
C31.45452.03232.42871.10212.71901.09222.72491.09013.3649
C41.45452.03232.42872.71901.10212.72491.09223.36491.0901
H52.15382.49821.10212.71902.54381.76853.10721.77663.7108
H62.15382.49822.71901.10212.54383.10721.76853.71081.7766
H72.08992.92781.09222.72491.76853.10722.56591.76073.7157
H82.08992.92782.72491.09223.10721.76852.56593.71571.7607
H92.09242.34321.09013.36491.77663.71081.76073.71574.1725
H102.09242.34323.36491.09013.71081.77663.71571.76074.1725

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.097 N1 C3 H7 109.479
N1 C3 H9 109.804 N1 C4 H6 114.097
N1 C4 H8 109.479 N1 C4 H10 109.804
H2 N1 C3 109.689 H2 N1 C4 109.689
C3 N1 C4 113.216 H5 C3 H7 107.399
H5 C3 H9 108.270 H6 C4 H8 107.399
H6 C4 H10 108.270 H7 C3 H9 107.571
H8 C4 H10 107.571
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.211     -0.599
2 H 0.109     0.336
3 C -0.181     -0.024
4 C -0.181     -0.024
5 H 0.049     0.027
6 H 0.049     0.027
7 H 0.090     0.078
8 H 0.090     0.078
9 H 0.093     0.050
10 H 0.093     0.050


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.853 -0.275 0.000 0.896
CHELPG        
AIM        
ESP -0.827 -0.300 0.000 0.880


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.032 -2.049 0.000
y -2.049 -21.475 0.000
z 0.000 0.000 -20.003
Traceless
 xyz
x -0.294 -2.049 0.000
y -2.049 -0.957 0.000
z 0.000 0.000 1.251
Polar
3z2-r22.501
x2-y20.442
xy-2.049
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.786 -0.026 0.000
y -0.026 5.054 0.000
z 0.000 0.000 5.968


<r2> (average value of r2) Å2
<r2> 57.449
(<r2>)1/2 7.579