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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B97D3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-135.131278
Energy at 298.15K-135.139377
HF Energy-135.131278
Nuclear repulsion energy83.915429
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 B97D3/6-311+G(3df,2p)
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' 3464 3419 0.15      
2 A' 3042 3002 38.05      
3 A' 2990 2951 50.98      
4 A' 2865 2828 186.03      
5 A' 1487 1468 2.75      
6 A' 1465 1445 11.25      
7 A' 1438 1419 0.42      
8 A' 1242 1225 0.11      
9 A' 1160 1145 7.05      
10 A' 919 907 2.46      
11 A' 750 741 107.34      
12 A' 379 374 5.34      
13 A' 258 255 2.12      
14 A" 3041 3002 29.45      
15 A" 2990 2952 28.45      
16 A" 2860 2823 60.39      
17 A" 1487 1467 11.60      
18 A" 1457 1438 3.46      
19 A" 1444 1425 4.42      
20 A" 1411 1393 2.79      
21 A" 1133 1118 32.12      
22 A" 1077 1063 0.07      
23 A" 1014 1001 9.73      
24 A" 227 224 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 19798.7 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 19541.3 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 B97D3/6-311+G(3df,2p)
ABC
1.14971 0.30937 0.27308

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.586 0.000
H2 -0.784 1.197 0.000
C3 0.027 -0.223 1.215
C4 0.027 -0.223 -1.215
H5 -0.797 -0.960 1.263
H6 -0.797 -0.960 -1.263
H7 0.970 -0.778 1.280
H8 0.970 -0.778 -1.280
H9 -0.039 0.428 2.092
H10 -0.039 0.428 -2.092

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01571.45941.45942.15992.15992.09462.09462.09952.0995
H21.01572.03702.03702.49972.49972.93532.93532.35042.3504
C31.45942.03702.43021.10712.71391.09632.72461.09433.3716
C41.45942.03702.43022.71391.10712.72461.09633.37161.0943
H52.15992.49971.10712.71392.52641.77683.10241.78573.7097
H62.15992.49972.71391.10712.52643.10241.77683.70971.7857
H72.09462.93531.09632.72461.77683.10242.56021.77023.7212
H82.09462.93532.72461.09633.10241.77682.56023.72121.7702
H92.09952.35041.09433.37161.78573.70971.77023.72124.1849
H102.09952.35043.37161.09433.70971.78573.72121.77024.1849

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.026 N1 C3 H7 109.374
N1 C3 H9 109.863 N1 C4 H6 114.026
N1 C4 H8 109.374 N1 C4 H10 109.863
H2 N1 C3 109.965 H2 N1 C4 109.965
C3 N1 C4 113.270 H5 C3 H7 107.429
H5 C3 H9 108.296 H6 C4 H8 107.429
H6 C4 H10 108.296 H7 C3 H9 107.639
H8 C4 H10 107.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.736      
2 H 0.170      
3 C -0.020      
4 C -0.020      
5 H 0.095      
6 H 0.095      
7 H 0.106      
8 H 0.106      
9 H 0.102      
10 H 0.102      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.893 -0.334 0.000 0.953
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.082 -2.194 0.000
y -2.194 -21.758 0.000
z 0.000 0.000 -20.097
Traceless
 xyz
x -0.154 -2.194 0.000
y -2.194 -1.168 0.000
z 0.000 0.000 1.323
Polar
3z2-r22.645
x2-y20.676
xy-2.194
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.208 0.156 0.000
y 0.156 5.707 0.000
z 0.000 0.000 6.508


<r2> (average value of r2) Å2
<r2> 57.681
(<r2>)1/2 7.595