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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-25.399764
Energy at 298.15K-25.407925
Nuclear repulsion energy50.167082
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 B3LYP/CEP-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' 3507 3387 2.70      
2 A' 3108 3001 70.11      
3 A' 3065 2959 65.62      
4 A' 2951 2850 188.49      
5 A' 1512 1460 3.39      
6 A' 1494 1443 10.56      
7 A' 1468 1417 2.04      
8 A' 1257 1214 1.31      
9 A' 1178 1137 3.48      
10 A' 935 903 2.66      
11 A' 802 774 124.44      
12 A' 383 370 6.22      
13 A' 274 265 2.91      
14 A" 3105 2999 29.74      
15 A" 3064 2958 48.65      
16 A" 2946 2845 56.04      
17 A" 1513 1461 11.99      
18 A" 1481 1430 5.70      
19 A" 1470 1420 5.70      
20 A" 1438 1389 0.66      
21 A" 1158 1118 31.39      
22 A" 1088 1051 0.00      
23 A" 1022 987 9.54      
24 A" 249 240 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 20232.2 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 19538.3 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 B3LYP/CEP-31G*
ABC
1.11685 0.30641 0.26977

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.036 0.617 0.000
H2 -0.808 1.195 0.000
C3 0.036 -0.212 1.220
C4 0.036 -0.212 -1.220
H5 -0.789 -0.961 1.262
H6 -0.789 -0.961 -1.262
H7 0.991 -0.766 1.283
H8 0.991 -0.766 -1.283
H9 -0.035 0.436 2.110
H10 -0.035 0.436 -2.110

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02401.47451.47452.18252.18252.11402.11402.11892.1189
H21.02402.04492.04492.49872.49872.95472.95472.37202.3720
C31.47452.04492.43921.11522.72071.10532.73531.10393.3930
C41.47452.04492.43922.72071.11522.73531.10533.39301.1039
H52.18252.49871.11522.72072.52481.79043.11211.80003.7276
H62.18252.49872.72071.11522.52483.11211.79043.72761.8000
H72.11402.95471.10532.73531.79043.11212.56651.78363.7433
H82.11402.95472.73531.10533.11211.79042.56653.74331.7836
H92.11892.37201.10393.39301.80003.72761.78363.74334.2201
H102.11892.37203.39301.10393.72761.80003.74331.78364.2201

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.149 N1 C3 H7 109.226
N1 C3 H9 109.696 N1 C4 H6 114.149
N1 C4 H8 109.226 N1 C4 H10 109.696
H2 N1 C3 108.519 H2 N1 C4 108.519
C3 N1 C4 111.616 H5 C3 H7 107.465
H5 C3 H9 108.416 H6 C4 H8 107.465
H6 C4 H10 108.416 H7 C3 H9 107.679
H8 C4 H10 107.679
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.230      
2 H 0.240      
3 C -0.495      
4 C -0.495      
5 H 0.132      
6 H 0.132      
7 H 0.160      
8 H 0.160      
9 H 0.198      
10 H 0.198      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.094 -0.615 0.000 1.255
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.313 -2.226 0.000
y -2.226 -21.154 0.000
z 0.000 0.000 -19.350
Traceless
 xyz
x -0.060 -2.226 0.000
y -2.226 -1.323 0.000
z 0.000 0.000 1.383
Polar
3z2-r22.767
x2-y20.842
xy-2.226
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.933 -0.157 0.000
y -0.157 4.055 0.000
z 0.000 0.000 4.905


<r2> (average value of r2) Å2
<r2> 50.918
(<r2>)1/2 7.136