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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: PBEPBE/Sadlej_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 PBEPBE/Sadlej_pVTZ
 hartrees
Energy at 0K-135.001232
Energy at 298.15K-135.009343
HF Energy-135.001232
Nuclear repulsion energy83.658949
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 PBEPBE/Sadlej_pVTZ
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' 3440 3423 0.19      
2 A' 3040 3024 28.75      
3 A' 2981 2966 45.32      
4 A' 2854 2840 167.05      
5 A' 1447 1440 2.73      
6 A' 1419 1412 11.30      
7 A' 1403 1396 1.44      
8 A' 1213 1207 0.03      
9 A' 1128 1122 7.78      
10 A' 932 927 4.90      
11 A' 762 758 103.47      
12 A' 369 367 4.83      
13 A' 260 259 2.07      
14 A" 3040 3024 20.32      
15 A" 2984 2968 19.67      
16 A" 2850 2836 59.53      
17 A" 1455 1448 13.18      
18 A" 1416 1409 3.58      
19 A" 1400 1393 4.90      
20 A" 1375 1368 1.51      
21 A" 1157 1151 28.24      
22 A" 1050 1044 0.62      
23 A" 987 982 6.33      
24 A" 243 242 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 19601.6 cm-1
Scaled (by 0.9949) Zero Point Vibrational Energy (zpe) 19501.7 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 PBEPBE/Sadlej_pVTZ
ABC
1.13142 0.31037 0.27352

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.591 0.000
H2 -0.801 1.197 0.000
C3 0.027 -0.222 1.210
C4 0.027 -0.222 -1.210
H5 -0.795 -0.982 1.253
H6 -0.795 -0.982 -1.253
H7 0.986 -0.777 1.280
H8 0.986 -0.777 -1.280
H9 -0.049 0.423 2.106
H10 -0.049 0.423 -2.106

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02621.45741.45742.17292.17292.10492.10492.11402.1140
H21.02622.04002.04002.51312.51312.95452.95452.36632.3663
C31.45742.04002.41911.12072.70571.10992.72531.10693.3785
C41.45742.04002.41912.70571.12072.72531.10993.37851.1069
H52.17292.51311.12072.70572.50691.79293.10401.80493.7170
H62.17292.51312.70571.12072.50693.10401.79293.71701.8049
H72.10492.95451.10992.72531.79293.10402.56101.78673.7388
H82.10492.95452.72531.10993.10401.79292.56103.73881.7867
H92.11402.36631.10693.37851.80493.71701.78673.73884.2118
H102.11402.36633.37851.10693.71701.80493.73881.78674.2118

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.247 N1 C3 H7 109.406
N1 C3 H9 110.301 N1 C4 H6 114.247
N1 C4 H8 109.406 N1 C4 H10 110.301
H2 N1 C3 109.214 H2 N1 C4 109.214
C3 N1 C4 112.182 H5 C3 H7 106.982
H5 C3 H9 108.232 H6 C4 H8 106.982
H6 C4 H10 108.232 H7 C3 H9 107.411
H8 C4 H10 107.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Sadlej_pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.569      
2 H -0.592      
3 C 2.690      
4 C 2.690      
5 H -0.621      
6 H -0.621      
7 H -0.675      
8 H -0.675      
9 H -0.813      
10 H -0.813      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.880 -0.292 0.000 0.927
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.382 -2.204 0.000
y -2.204 -22.109 0.000
z 0.000 0.000 -20.389
Traceless
 xyz
x -0.133 -2.204 0.000
y -2.204 -1.223 0.000
z 0.000 0.000 1.356
Polar
3z2-r22.713
x2-y20.726
xy-2.204
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.620 0.203 0.000
y 0.203 6.116 0.000
z 0.000 0.000 6.850


<r2> (average value of r2) Å2
<r2> 57.979
(<r2>)1/2 7.614