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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B1B95/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/6-31+G**
 hartrees
Energy at 0K-135.094197
Energy at 298.15K-135.102341
Nuclear repulsion energy84.337169
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 B1B95/6-31+G**
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' 3579 3424 0.79      
2 A' 3139 3003 33.15      
3 A' 3082 2948 51.97      
4 A' 2959 2830 170.13      
5 A' 1517 1451 3.32      
6 A' 1494 1430 13.60      
7 A' 1465 1402 1.73      
8 A' 1264 1209 0.15      
9 A' 1182 1131 8.23      
10 A' 961 919 7.47      
11 A' 771 737 130.66      
12 A' 375 359 6.53      
13 A' 262 250 2.97      
14 A" 3139 3003 24.07      
15 A" 3085 2951 23.81      
16 A" 2956 2827 60.72      
17 A" 1516 1450 17.66      
18 A" 1486 1422 3.12      
19 A" 1473 1409 8.23      
20 A" 1438 1376 0.36      
21 A" 1202 1150 31.70      
22 A" 1103 1055 0.46      
23 A" 1034 989 8.85      
24 A" 237 227 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 20358.3 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 19474.8 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 B1B95/6-31+G**
ABC
1.16228 0.31282 0.27616

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.579 0.000
H2 -0.770 1.205 0.000
C3 0.026 -0.221 1.208
C4 0.026 -0.221 -1.208
H5 -0.802 -0.949 1.265
H6 -0.802 -0.949 -1.265
H7 0.963 -0.784 1.268
H8 0.963 -0.784 -1.268
H9 -0.025 0.429 2.084
H10 -0.025 0.429 -2.084

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01291.44871.44872.15012.15012.08402.08402.08982.0898
H21.01292.03152.03152.49862.49862.92702.92702.34522.3452
C31.44872.03152.41511.10442.70751.09442.70591.09233.3553
C41.44872.03152.41512.70751.10442.70591.09443.35531.0923
H52.15012.49861.10442.70752.53041.77313.09201.78143.7039
H62.15012.49862.70751.10442.53043.09201.77313.70391.7814
H72.08402.92701.09442.70591.77313.09202.53591.76413.6987
H82.08402.92702.70591.09443.09201.77312.53593.69871.7641
H92.08982.34521.09233.35531.78143.70391.76413.69874.1675
H102.08982.34523.35531.09233.70391.78143.69871.76414.1675

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.054 N1 C3 H7 109.274
N1 C3 H9 109.864 N1 C4 H6 114.054
N1 C4 H8 109.274 N1 C4 H10 109.864
H2 N1 C3 109.969 H2 N1 C4 109.969
C3 N1 C4 112.926 H5 C3 H7 107.488
H5 C3 H9 108.378 H6 C4 H8 107.488
H6 C4 H10 108.378 H7 C3 H9 107.566
H8 C4 H10 107.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.376      
2 H 0.288      
3 C -0.384      
4 C -0.384      
5 H 0.127      
6 H 0.127      
7 H 0.151      
8 H 0.151      
9 H 0.150      
10 H 0.150      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.996 -0.395 0.000 1.071
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.094 -2.368 0.000
y -2.368 -21.635 0.000
z 0.000 0.000 -19.775
Traceless
 xyz
x -0.389 -2.368 0.000
y -2.368 -1.201 0.000
z 0.000 0.000 1.590
Polar
3z2-r23.180
x2-y20.541
xy-2.368
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.661 0.157 0.000
y 0.157 5.034 0.000
z 0.000 0.000 5.589


<r2> (average value of r2) Å2
<r2> 57.147
(<r2>)1/2 7.560