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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-134.716508
Energy at 298.15K-134.724728
HF Energy-134.237130
Nuclear repulsion energy83.816639
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 CCSD(T)/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' 3478 3346        
2 A' 3133 3014        
3 A' 3085 2968        
4 A' 2974 2861        
5 A' 1558 1499        
6 A' 1540 1482        
7 A' 1505 1448        
8 A' 1296 1247        
9 A' 1218 1172        
10 A' 963 926        
11 A' 835 803        
12 A' 398 383        
13 A' 283 272        
14 A" 3132 3013        
15 A" 3084 2968        
16 A" 2970 2858        
17 A" 1553 1494        
18 A" 1526 1468        
19 A" 1515 1458        
20 A" 1475 1419        
21 A" 1194 1148        
22 A" 1114 1072        
23 A" 1045 1005        
24 A" 239 230        

Unscaled Zero Point Vibrational Energy (zpe) 20555.8 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 19776.7 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 CCSD(T)/6-31G*
ABC
1.12869 0.31134 0.27406

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.028 0.598 0.000
H2 -0.818 1.171 0.000
C3 0.028 -0.226 1.210
C4 0.028 -0.226 -1.210
H5 0.979 -0.773 1.267
H6 0.979 -0.773 -1.267
H7 -0.043 0.421 2.093
H8 -0.793 -0.969 1.250
H9 -0.043 0.421 -2.093
H10 -0.793 -0.969 -1.250

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02221.46441.46442.09572.09572.10162.16672.10162.1667
H21.02222.03332.03332.93572.93572.35462.47902.35462.4790
C31.46442.03332.42011.09852.70941.09721.10793.36662.6981
C41.46442.03332.42012.70941.09853.36662.69811.09721.1079
H52.09572.93571.09852.70942.53461.77581.78273.70993.0849
H62.09572.93572.70941.09852.53463.70993.08491.77581.7827
H72.10162.35461.09723.36661.77583.70991.79024.18593.6977
H82.16672.47901.10792.69811.78273.08491.79023.69772.5009
H92.10162.35463.36661.09723.70991.77584.18593.69771.7902
H102.16672.47902.69811.10793.08491.78273.69772.50091.7902

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 108.878 N1 C3 H7 109.425
N1 C3 H9 23.213 N1 C4 H6 108.878
N1 C4 H8 53.235 N1 C4 H10 114.059
H2 N1 C3 108.401 H2 N1 C4 108.401
C3 N1 C4 111.450 H5 C3 H7 107.948
H5 C3 H9 99.511 H6 C4 H8 100.010
H6 C4 H10 107.797 H7 C3 H9 132.422
H8 C4 H10 67.863
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability