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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: mPW1PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-135.136198
Energy at 298.15K-135.144390
Nuclear repulsion energy84.374632
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 mPW1PW91/6-31G**
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' 3584 3410 0.25      
2 A' 3148 2995 36.43      
3 A' 3093 2943 56.10      
4 A' 2973 2829 142.82      
5 A' 1536 1462 1.38      
6 A' 1514 1440 10.55      
7 A' 1486 1414 1.83      
8 A' 1282 1220 0.08      
9 A' 1200 1141 6.14      
10 A' 974 926 3.95      
11 A' 789 751 127.56      
12 A' 385 366 6.69      
13 A' 271 258 2.85      
14 A" 3147 2994 23.97      
15 A" 3094 2944 23.43      
16 A" 2967 2823 51.04      
17 A" 1535 1460 13.56      
18 A" 1501 1429 4.07      
19 A" 1490 1418 8.58      
20 A" 1455 1384 1.19      
21 A" 1212 1154 31.53      
22 A" 1114 1060 0.64      
23 A" 1044 994 9.29      
24 A" 244 233 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 20517.9 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 19522.8 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 mPW1PW91/6-31G**
ABC
1.16230 0.31330 0.27666

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.581 0.000
H2 -0.784 1.189 0.000
C3 0.026 -0.220 1.206
C4 0.026 -0.220 -1.206
H5 -0.798 -0.953 1.269
H6 -0.798 -0.953 -1.269
H7 0.965 -0.781 1.268
H8 0.965 -0.781 -1.268
H9 -0.026 0.429 2.083
H10 -0.026 0.429 -2.083

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01291.44761.44762.15482.15482.08422.08422.08912.0891
H21.01292.02392.02392.48982.48982.92342.92342.34292.3429
C31.44762.02392.41121.10472.70931.09482.70471.09283.3524
C41.44762.02392.41122.70931.10472.70471.09483.35241.0928
H52.15482.48981.10472.70932.53821.77113.09451.77973.7069
H62.15482.48982.70931.10472.53823.09451.77113.70691.7797
H72.08422.92341.09482.70471.77113.09452.53681.76353.6983
H82.08422.92342.70471.09483.09451.77112.53683.69831.7635
H92.08912.34291.09283.35241.77973.70691.76353.69834.1658
H102.08912.34293.35241.09283.70691.77973.69831.76354.1658

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.513 N1 C3 H7 109.340
N1 C3 H9 109.852 N1 C4 H6 114.513
N1 C4 H8 109.340 N1 C4 H10 109.852
H2 N1 C3 109.412 H2 N1 C4 109.412
C3 N1 C4 112.779 H5 C3 H7 107.269
H5 C3 H9 108.171 H6 C4 H8 107.269
H6 C4 H10 108.171 H7 C3 H9 107.441
H8 C4 H10 107.441
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.518      
2 H 0.260      
3 C -0.243      
4 C -0.243      
5 H 0.102      
6 H 0.102      
7 H 0.137      
8 H 0.137      
9 H 0.133      
10 H 0.133      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.961 -0.362 0.000 1.026
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.503 -2.123 0.000
y -2.123 -20.923 0.000
z 0.000 0.000 -19.323
Traceless
 xyz
x -0.381 -2.123 0.000
y -2.123 -1.010 0.000
z 0.000 0.000 1.390
Polar
3z2-r22.780
x2-y20.419
xy-2.123
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 56.732
(<r2>)1/2 7.532