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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: HF/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-134.200365
Energy at 298.15K-134.208518
Nuclear repulsion energy83.920618
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/LANL2DZ
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' 3827 3444 0.56      
2 A' 3295 2966 82.80      
3 A' 3246 2921 110.48      
4 A' 3138 2824 187.53      
5 A' 1669 1502 3.57      
6 A' 1649 1484 17.28      
7 A' 1617 1455 1.84      
8 A' 1381 1243 0.11      
9 A' 1284 1156 7.16      
10 A' 992 893 10.84      
11 A' 681 613 184.65      
12 A' 396 356 23.37      
13 A' 247 222 4.75      
14 A" 3292 2963 42.11      
15 A" 3242 2917 40.42      
16 A" 3130 2817 68.40      
17 A" 1665 1498 18.66      
18 A" 1642 1478 0.35      
19 A" 1632 1469 13.70      
20 A" 1593 1434 0.08      
21 A" 1289 1160 41.52      
22 A" 1208 1087 0.01      
23 A" 1136 1022 12.04      
24 A" 217 195 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 21733.6 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 19558.1 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/LANL2DZ
ABC
1.20102 0.30126 0.26715

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.021 0.552 0.000
H2 -0.627 1.311 0.000
C3 0.021 -0.221 1.238
C4 0.021 -0.221 -1.238
H5 -0.842 -0.883 1.339
H6 -0.842 -0.883 -1.339
H7 0.916 -0.831 1.283
H8 0.916 -0.831 -1.283
H9 0.037 0.450 2.088
H10 0.037 0.450 -2.088

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N10.99841.45931.45932.14372.14372.08802.08802.09042.0904
H20.99842.07362.07362.57922.57922.93542.93542.35392.3539
C31.45932.07362.47631.09302.79711.08392.74431.08283.3931
C41.45932.07362.47632.79711.09302.74431.08393.39311.0828
H52.14372.57921.09302.79712.67701.75983.15731.76403.7803
H62.14372.57922.79711.09302.67703.15731.75983.78031.7640
H72.08802.93541.08392.74431.75983.15732.56701.74993.7123
H82.08802.93542.74431.08393.15731.75982.56703.71231.7499
H92.09042.35391.08283.39311.76403.78031.74993.71234.1758
H102.09042.35393.39311.08283.78031.76403.71231.74994.1758

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.484 N1 C3 H7 109.489
N1 C3 H9 109.753 N1 C4 H6 113.484
N1 C4 H8 109.489 N1 C4 H10 109.753
H2 N1 C3 113.746 H2 N1 C4 113.746
C3 N1 C4 116.092 H5 C3 H7 107.882
H5 C3 H9 108.331 H6 C4 H8 107.882
H6 C4 H10 108.331 H7 C3 H9 107.728
H8 C4 H10 107.728
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.509      
2 H 0.294      
3 C -0.413      
4 C -0.413      
5 H 0.151      
6 H 0.151      
7 H 0.185      
8 H 0.185      
9 H 0.184      
10 H 0.184      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.122 -0.408 0.000 1.194
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.372 -2.230 0.000
y -2.230 -20.729 0.000
z 0.000 0.000 -19.413
Traceless
 xyz
x -1.301 -2.230 0.000
y -2.230 -0.337 0.000
z 0.000 0.000 1.638
Polar
3z2-r23.277
x2-y2-0.643
xy-2.230
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.624 -0.189 0.000
y -0.189 3.923 0.000
z 0.000 0.000 4.412


<r2> (average value of r2) Å2
<r2> 58.081
(<r2>)1/2 7.621