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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: CCSD/cc-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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-134.904268
Energy at 298.15K-134.912463
HF Energy-134.292446
Nuclear repulsion energy84.347922
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/cc-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' 3563 3354 0.09      
2 A' 3132 2948 34.07      
3 A' 3085 2904 50.00      
4 A' 2984 2809 121.46      
5 A' 1539 1448 2.10      
6 A' 1519 1430 10.65      
7 A' 1486 1398 0.48      
8 A' 1288 1212 0.35      
9 A' 1212 1141 10.63      
10 A' 965 908 2.00      
11 A' 817 769 103.19      
12 A' 389 366 4.58      
13 A' 270 254 2.24      
14 A" 3131 2947 23.97      
15 A" 3086 2904 19.99      
16 A" 2982 2806 37.92      
17 A" 1538 1448 11.67      
18 A" 1508 1419 2.92      
19 A" 1497 1409 4.62      
20 A" 1457 1371 2.21      
21 A" 1198 1128 28.91      
22 A" 1115 1049 0.14      
23 A" 1042 981 6.67      
24 A" 223 210 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 20512.8 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 19306.6 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/cc-pVTZ
ABC
1.14645 0.31464 0.27695

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.587 0.000
H2 -0.784 1.187 0.000
C3 0.027 -0.223 1.205
C4 0.027 -0.223 -1.205
H5 -0.797 -0.950 1.255
H6 -0.797 -0.950 -1.255
H7 0.963 -0.781 1.264
H8 0.963 -0.781 -1.264
H9 -0.030 0.421 2.082
H10 -0.030 0.421 -2.082

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.00921.45211.45212.14882.14882.08442.08442.08982.0898
H21.00922.02472.02472.47892.47892.91952.91952.34392.3439
C31.45212.02472.41061.09992.69491.09112.69901.08933.3506
C41.45212.02472.41062.69491.09992.69901.09113.35061.0893
H52.14882.47891.09992.69492.51091.76733.07751.77523.6890
H62.14882.47892.69491.09992.51093.07751.76733.68901.7752
H72.08442.91951.09112.69901.76733.07752.52801.76023.6915
H82.08442.91952.69901.09113.07751.76732.52803.69151.7602
H92.08982.34391.08933.35061.77523.68901.76023.69154.1648
H102.08982.34393.35061.08933.68901.77523.69151.76024.1648

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.996 N1 C3 H7 109.265
N1 C3 H9 109.810 N1 C4 H6 113.996
N1 C4 H8 109.265 N1 C4 H10 109.810
H2 N1 C3 109.371 H2 N1 C4 109.371
C3 N1 C4 112.204 H5 C3 H7 107.539
H5 C3 H9 108.365 H6 C4 H8 107.539
H6 C4 H10 108.365 H7 C3 H9 107.659
H8 C4 H10 107.659
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability