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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-134.295250
Energy at 298.15K-134.303550
Nuclear repulsion energy84.744878
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/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3764 3426 1.46      
2 A' 3225 2936 54.45      
3 A' 3185 2900 59.31      
4 A' 3090 2813 157.99      
5 A' 1633 1487 3.46      
6 A' 1618 1473 10.27      
7 A' 1595 1452 1.14      
8 A' 1375 1252 0.65      
9 A' 1292 1176 13.43      
10 A' 999 910 7.03      
11 A' 826 752 107.66      
12 A' 410 373 5.92      
13 A' 278 253 2.34      
14 A" 3223 2934 38.01      
15 A" 3182 2897 33.86      
16 A" 3084 2807 42.59      
17 A" 1641 1494 18.05      
18 A" 1610 1466 0.13      
19 A" 1602 1458 6.80      
20 A" 1563 1423 2.92      
21 A" 1266 1152 39.34      
22 A" 1187 1080 0.75      
23 A" 1118 1018 8.59      
24 A" 231 210 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 21498.2 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 19572.0 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/aug-cc-pVTZ
ABC
1.19003 0.31263 0.27675

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.570 0.000
H2 -0.747 1.199 0.000
C3 0.026 -0.219 1.210
C4 0.026 -0.219 -1.210
H5 -0.806 -0.923 1.272
H6 -0.806 -0.923 -1.272
H7 0.946 -0.789 1.272
H8 0.946 -0.789 -1.272
H9 -0.016 0.433 2.073
H10 -0.016 0.433 -2.073

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N10.99641.44501.44502.13112.13112.07662.07662.07832.0783
H20.99642.01842.01842.47522.47522.90472.90472.32822.3282
C31.44502.01842.42041.09192.71091.08382.70761.08243.3478
C41.44502.01842.42042.71091.09192.70761.08383.34781.0824
H52.13112.47521.09192.71092.54381.75693.09151.76213.6950
H62.13112.47522.71091.09192.54383.09151.75693.69501.7621
H72.07662.90471.08382.70761.75693.09152.54371.74953.6889
H82.07662.90472.70761.08383.09151.75692.54373.68891.7495
H92.07832.32821.08243.34781.76213.69501.74953.68894.1466
H102.07832.32823.34781.08243.69501.76213.68891.74954.1466

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.565 N1 C3 H7 109.579
N1 C3 H9 109.802 N1 C4 H6 113.565
N1 C4 H8 109.579 N1 C4 H10 109.802
H2 N1 C3 110.171 H2 N1 C4 110.171
C3 N1 C4 113.753 H5 C3 H7 107.707
H5 C3 H9 108.277 H6 C4 H8 107.707
H6 C4 H10 108.277 H7 C3 H9 107.728
H8 C4 H10 107.728
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.306      
2 H 0.072      
3 C -0.887      
4 C -0.887      
5 H 0.311      
6 H 0.311      
7 H 0.346      
8 H 0.346      
9 H 0.347      
10 H 0.347      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.963 -0.408 0.000 1.046
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.880 -2.106 0.000
y -2.106 -21.380 0.000
z 0.000 0.000 -19.906
Traceless
 xyz
x -0.237 -2.106 0.000
y -2.106 -0.987 0.000
z 0.000 0.000 1.224
Polar
3z2-r22.448
x2-y20.500
xy-2.106
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.768 0.028 0.000
y 0.028 5.061 0.000
z 0.000 0.000 5.782


<r2> (average value of r2) Å2
<r2> 56.863
(<r2>)1/2 7.541