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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: HF/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-134.302940
Energy at 298.15K-134.311239
Nuclear repulsion energy84.793023
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/cc-pVQZ
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' 3763 3418 1.16      
2 A' 3224 2929 56.12      
3 A' 3185 2893 62.79      
4 A' 3090 2807 160.33      
5 A' 1634 1484 2.95      
6 A' 1619 1471 9.78      
7 A' 1597 1450 1.04      
8 A' 1377 1251 0.54      
9 A' 1294 1176 14.42      
10 A' 1001 909 6.56      
11 A' 828 752 111.36      
12 A' 411 373 6.13      
13 A' 279 254 2.49      
14 A" 3222 2927 39.28      
15 A" 3182 2890 34.39      
16 A" 3083 2801 41.34      
17 A" 1642 1492 17.86      
18 A" 1611 1463 0.11      
19 A" 1602 1456 7.05      
20 A" 1565 1421 3.05      
21 A" 1267 1151 39.08      
22 A" 1188 1079 0.61      
23 A" 1119 1017 8.53      
24 A" 231 210 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 21506.7 cm-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 19536.7 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/cc-pVQZ
ABC
1.19171 0.31296 0.27707

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.570 0.000
H2 -0.747 1.197 0.000
C3 0.026 -0.219 1.209
C4 0.026 -0.219 -1.209
H5 -0.805 -0.923 1.272
H6 -0.805 -0.923 -1.272
H7 0.945 -0.789 1.272
H8 0.945 -0.789 -1.272
H9 -0.015 0.432 2.072
H10 -0.015 0.432 -2.072

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N10.99581.44401.44402.13062.13062.07592.07592.07742.0774
H20.99582.01642.01642.47322.47322.90302.90302.32722.3272
C31.44402.01642.41871.09142.71041.08342.70651.08203.3460
C41.44402.01642.41872.71041.09142.70651.08343.34601.0820
H52.13062.47321.09142.71042.54471.75573.09101.76103.6944
H62.13062.47322.71041.09142.54473.09101.75573.69441.7610
H72.07592.90301.08342.70651.75573.09102.54321.74823.6874
H82.07592.90302.70651.08343.09101.75572.54323.68741.7482
H92.07742.32721.08203.34601.76103.69441.74823.68744.1448
H102.07742.32723.34601.08203.69441.76103.68741.74824.1448

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.625 N1 C3 H7 109.619
N1 C3 H9 109.828 N1 C4 H6 113.625
N1 C4 H8 109.619 N1 C4 H10 109.828
H2 N1 C3 110.124 H2 N1 C4 110.124
C3 N1 C4 113.762 H5 C3 H7 107.661
H5 C3 H9 108.240 H6 C4 H8 107.661
H6 C4 H10 108.240 H7 C3 H9 107.677
H8 C4 H10 107.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.318      
2 H 0.123      
3 C -0.057      
4 C -0.057      
5 H 0.008      
6 H 0.008      
7 H 0.064      
8 H 0.064      
9 H 0.083      
10 H 0.083      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.942 -0.379 0.000 1.016
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.841 -2.076 0.000
y -2.076 -21.288 0.000
z 0.000 0.000 -19.849
Traceless
 xyz
x -0.272 -2.076 0.000
y -2.076 -0.943 0.000
z 0.000 0.000 1.216
Polar
3z2-r22.431
x2-y20.448
xy-2.076
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.615 -0.025 0.000
y -0.025 4.850 0.000
z 0.000 0.000 5.626


<r2> (average value of r2) Å2
<r2> 56.778
(<r2>)1/2 7.535