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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-134.297756
Energy at 298.15K-134.306052
HF Energy-134.297756
Nuclear repulsion energy84.768752
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 HF/Def2TZVPP
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' 3767 3414 0.96      
2 A' 3227 2925 57.02      
3 A' 3187 2889 63.54      
4 A' 3093 2803 159.42      
5 A' 1634 1481 2.77      
6 A' 1618 1467 9.92      
7 A' 1596 1447 1.30      
8 A' 1377 1248 0.61      
9 A' 1294 1173 14.56      
10 A' 1001 908 6.53      
11 A' 830 752 114.03      
12 A' 411 372 6.20      
13 A' 279 253 2.60      
14 A" 3225 2923 39.68      
15 A" 3184 2886 34.88      
16 A" 3086 2797 41.35      
17 A" 1642 1488 17.53      
18 A" 1611 1460 0.12      
19 A" 1602 1452 7.24      
20 A" 1565 1419 3.33      
21 A" 1267 1148 39.67      
22 A" 1188 1077 0.52      
23 A" 1120 1015 8.27      
24 A" 232 210 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 21516.9 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 19502.9 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 HF/Def2TZVPP
ABC
1.19044 0.31289 0.27698

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.572 0.000
H2 -0.752 1.193 0.000
C3 0.027 -0.219 1.209
C4 0.027 -0.219 -1.209
H5 -0.809 -0.919 1.272
H6 -0.809 -0.919 -1.272
H7 0.943 -0.794 1.268
H8 0.943 -0.794 -1.268
H9 -0.010 0.431 2.074
H10 -0.010 0.431 -2.074

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N10.99651.44511.44512.13062.13062.07722.07722.07872.0787
H20.99652.01612.01612.46692.46692.90412.90412.33042.3304
C31.44512.01612.41881.09162.71051.08382.70371.08243.3471
C41.44512.01612.41882.71051.09162.70371.08383.34711.0824
H52.13062.46691.09162.71052.54471.75643.08871.76173.6955
H62.13062.46692.71051.09162.54473.08871.75643.69551.7617
H72.07722.90411.08382.70371.75643.08872.53671.74933.6851
H82.07722.90412.70371.08383.08871.75642.53673.68511.7493
H92.07872.33041.08243.34711.76173.69551.74933.68514.1472
H102.07872.33043.34711.08243.69551.76173.68511.74934.1472

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.536 N1 C3 H7 109.624
N1 C3 H9 109.831 N1 C4 H6 113.536
N1 C4 H8 109.624 N1 C4 H10 109.831
H2 N1 C3 109.964 H2 N1 C4 109.964
C3 N1 C4 113.631 H5 C3 H7 107.687
H5 C3 H9 108.265 H6 C4 H8 107.687
H6 C4 H10 108.265 H7 C3 H9 107.714
H8 C4 H10 107.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.319      
2 H 0.120      
3 C -0.058      
4 C -0.058      
5 H 0.041      
6 H 0.041      
7 H 0.055      
8 H 0.055      
9 H 0.062      
10 H 0.062      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.950 -0.372 0.000 1.020
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.867 -2.081 0.000
y -2.081 -21.307 0.000
z 0.000 0.000 -19.858
Traceless
 xyz
x -0.285 -2.081 0.000
y -2.081 -0.944 0.000
z 0.000 0.000 1.229
Polar
3z2-r22.457
x2-y20.440
xy-2.081
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.555 -0.048 0.000
y -0.048 4.748 0.000
z 0.000 0.000 5.499


<r2> (average value of r2) Å2
<r2> 56.807
(<r2>)1/2 7.537