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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B2PLYP/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 B2PLYP/6-31G*
 hartrees
Energy at 0K-134.984285
Energy at 298.15K-134.992509
HF Energy-134.844074
Nuclear repulsion energy84.110409
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 B2PLYP/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' 3526 3347 0.81      
2 A' 3159 2999 40.40      
3 A' 3109 2951 54.24      
4 A' 2990 2838 143.56      
5 A' 1569 1489 0.76      
6 A' 1547 1468 9.28      
7 A' 1514 1437 0.69      
8 A' 1301 1235 0.53      
9 A' 1220 1158 7.87      
10 A' 966 917 0.99      
11 A' 818 776 125.38      
12 A' 393 373 5.72      
13 A' 279 265 2.83      
14 A" 3158 2998 25.28      
15 A" 3109 2951 25.55      
16 A" 2985 2833 41.98      
17 A" 1564 1484 10.64      
18 A" 1533 1455 5.84      
19 A" 1519 1442 6.51      
20 A" 1484 1408 2.56      
21 A" 1199 1138 31.68      
22 A" 1125 1068 0.15      
23 A" 1056 1003 9.62      
24 A" 248 235 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 20684.7 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 19634.0 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 B2PLYP/6-31G*
ABC
1.14863 0.31181 0.27501

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.583 0.000
H2 -0.783 1.195 0.000
C3 0.027 -0.222 1.211
C4 0.027 -0.222 -1.211
H5 -0.801 -0.951 1.276
H6 -0.801 -0.951 -1.276
H7 0.964 -0.784 1.269
H8 0.964 -0.784 -1.269
H9 -0.023 0.432 2.086
H10 -0.023 0.432 -2.086

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01531.45451.45452.16022.16022.08782.08782.09172.0917
H21.01532.03292.03292.49712.49712.92972.92972.34752.3475
C31.45452.03292.42241.10492.72041.09462.71041.09323.3615
C41.45452.03292.42242.72041.10492.71041.09463.36151.0932
H52.16022.49711.10492.72042.55121.77343.10161.78173.7170
H62.16022.49712.72041.10492.55123.10161.77343.71701.7817
H72.08782.92971.09462.71041.77343.10162.53811.76643.7023
H82.08782.92972.71041.09463.10161.77342.53813.70231.7664
H92.09172.34751.09323.36151.78173.71701.76643.70234.1713
H102.09172.34753.36151.09323.71701.78173.70231.76644.1713

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.445 N1 C3 H7 109.160
N1 C3 H9 109.561 N1 C4 H6 114.445
N1 C4 H8 109.160 N1 C4 H10 109.561
H2 N1 C3 109.512 H2 N1 C4 109.512
C3 N1 C4 112.758 H5 C3 H7 107.467
H5 C3 H9 108.300 H6 C4 H8 107.467
H6 C4 H10 108.300 H7 C3 H9 107.686
H8 C4 H10 107.686
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.554      
2 H 0.304      
3 C -0.308      
4 C -0.308      
5 H 0.122      
6 H 0.122      
7 H 0.156      
8 H 0.156      
9 H 0.155      
10 H 0.155      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.997 -0.423 0.000 1.083
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.694 -2.147 0.000
y -2.147 -21.293 0.000
z 0.000 0.000 -19.623
Traceless
 xyz
x -0.236 -2.147 0.000
y -2.147 -1.135 0.000
z 0.000 0.000 1.371
Polar
3z2-r22.741
x2-y20.600
xy-2.147
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.994 -0.148 0.000
y -0.148 4.200 0.000
z 0.000 0.000 4.940


<r2> (average value of r2) Å2
<r2> 57.119
(<r2>)1/2 7.558