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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3LYP/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 B3LYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-135.218674
Energy at 298.15K-135.226806
Nuclear repulsion energy84.136554
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/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' 3531 3415 0.62      
2 A' 3089 2987 32.09      
3 A' 3041 2941 44.90      
4 A' 2927 2830 160.15      
5 A' 1518 1468 3.36      
6 A' 1496 1447 12.44      
7 A' 1470 1422 0.64      
8 A' 1267 1225 0.10      
9 A' 1185 1146 7.44      
10 A' 937 906 4.31      
11 A' 757 732 109.22      
12 A' 382 369 5.95      
13 A' 257 249 2.22      
14 A" 3089 2987 25.68      
15 A" 3042 2941 23.90      
16 A" 2924 2827 49.86      
17 A" 1517 1467 13.28      
18 A" 1489 1439 2.97      
19 A" 1476 1427 4.59      
20 A" 1445 1397 1.80      
21 A" 1167 1128 31.88      
22 A" 1101 1065 0.05      
23 A" 1036 1002 8.96      
24 A" 229 221 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 20185.0 cm-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 19518.9 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/6-311+G(3df,2p)
ABC
1.16544 0.30948 0.27356

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.578 0.000
H2 -0.766 1.207 0.000
C3 0.027 -0.221 1.216
C4 0.027 -0.221 -1.216
H5 -0.798 -0.950 1.270
H6 -0.798 -0.950 -1.270
H7 0.963 -0.779 1.284
H8 0.963 -0.779 -1.284
H9 -0.034 0.431 2.087
H10 -0.034 0.431 -2.087

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01191.45501.45502.15092.15092.08982.08982.09282.0928
H21.01192.03622.03622.50262.50262.92952.92952.34362.3436
C31.45502.03622.43121.10162.71801.09192.72691.08993.3666
C41.45502.03622.43122.71801.10162.72691.09193.36661.0899
H52.15092.50261.10162.71802.53951.76923.10681.77673.7088
H62.15092.50262.71801.10162.53953.10681.76923.70881.7767
H72.08982.92951.09192.72691.76923.10682.56811.76133.7175
H82.08982.92952.72691.09193.10681.76922.56813.71751.7613
H92.09282.34361.08993.36661.77673.70881.76133.71754.1734
H102.09282.34363.36661.08993.70881.77673.71751.76134.1734

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.850 N1 C3 H7 109.455
N1 C3 H9 109.813 N1 C4 H6 113.850
N1 C4 H8 109.455 N1 C4 H10 109.813
H2 N1 C3 109.959 H2 N1 C4 109.959
C3 N1 C4 113.336 H5 C3 H7 107.526
H5 C3 H9 108.334 H6 C4 H8 107.526
H6 C4 H10 108.334 H7 C3 H9 107.663
H8 C4 H10 107.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.752      
2 H 0.186      
3 C -0.095      
4 C -0.095      
5 H 0.118      
6 H 0.118      
7 H 0.131      
8 H 0.131      
9 H 0.129      
10 H 0.129      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.913 -0.353 0.000 0.979
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.042 0.117 0.000
y 0.117 5.494 0.000
z 0.000 0.000 6.271


<r2> (average value of r2) Å2
<r2> 57.590
(<r2>)1/2 7.589