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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: CISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G**
 hartrees
Energy at 0K-134.704903
Energy at 298.15K-134.713180
Nuclear repulsion energy84.553975
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 CISD/6-31G**
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' 3690 3386        
2 A' 3252 2984        
3 A' 3203 2939        
4 A' 3097 2842        
5 A' 1607 1475        
6 A' 1588 1457        
7 A' 1557 1428        
8 A' 1337 1226        
9 A' 1259 1155        
10 A' 995 913        
11 A' 837 768        
12 A' 403 370        
13 A' 284 260        
14 A" 3251 2983        
15 A" 3202 2938        
16 A" 3092 2837        
17 A" 1603 1471        
18 A" 1573 1444        
19 A" 1562 1433        
20 A" 1524 1398        
21 A" 1246 1144        
22 A" 1157 1061        
23 A" 1082 993        
24 A" 240 220        

Unscaled Zero Point Vibrational Energy (zpe) 21320.5 cm-1
Scaled (by 0.9176) Zero Point Vibrational Energy (zpe) 19563.7 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 CISD/6-31G**
ABC
1.16325 0.31437 0.27730

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.585 0.000
H2 -0.787 1.178 0.000
C3 0.027 -0.223 1.205
C4 0.027 -0.223 -1.205
H5 -0.794 -0.945 1.256
H6 -0.794 -0.945 -1.256
H7 0.959 -0.778 1.264
H8 0.959 -0.778 -1.264
H9 -0.030 0.423 2.076
H10 -0.030 0.423 -2.076

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.00721.45101.45102.14372.14372.07932.07932.08312.0831
H21.00722.01922.01922.46712.46712.91072.91072.33522.3352
C31.45102.01922.41091.09502.69401.08672.69691.08513.3447
C41.45102.01922.41092.69401.09502.69691.08673.34471.0851
H52.14372.46711.09502.69402.51301.76113.07441.76833.6825
H62.14372.46712.69401.09502.51303.07441.76113.68251.7683
H72.07932.91071.08672.69691.76113.07442.52701.75513.6841
H82.07932.91072.69691.08673.07441.76112.52703.68411.7551
H92.08312.33521.08513.34471.76833.68251.75513.68414.1519
H102.08312.33523.34471.08513.68251.76833.68411.75514.1519

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.963 N1 C3 H7 109.204
N1 C3 H9 109.601 N1 C4 H6 113.963
N1 C4 H8 109.204 N1 C4 H10 109.601
H2 N1 C3 109.117 H2 N1 C4 109.117
C3 N1 C4 112.355 H5 C3 H7 107.646
H5 C3 H9 108.407 H6 C4 H8 107.646
H6 C4 H10 108.407 H7 C3 H9 107.834
H8 C4 H10 107.834
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability