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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: BLYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-135.092615
Energy at 298.15K-135.100710
Nuclear repulsion energy83.375032
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 BLYP/6-31G(2df,p)
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' 3398 3379 1.70      
2 A' 3021 3005 35.80      
3 A' 2971 2955 50.64      
4 A' 2844 2829 156.85      
5 A' 1481 1473 0.45      
6 A' 1457 1449 6.92      
7 A' 1432 1424 0.43      
8 A' 1239 1233 0.24      
9 A' 1157 1151 6.45      
10 A' 919 914 0.16      
11 A' 755 751 103.43      
12 A' 372 370 5.20      
13 A' 259 257 2.01      
14 A" 3020 3004 28.37      
15 A" 2970 2954 27.02      
16 A" 2837 2822 47.90      
17 A" 1479 1471 7.46      
18 A" 1446 1438 4.45      
19 A" 1436 1428 4.24      
20 A" 1404 1396 7.00      
21 A" 1121 1114 29.65      
22 A" 1068 1063 0.01      
23 A" 1009 1003 9.96      
24 A" 238 236 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 19666.8 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 19558.6 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 BLYP/6-31G(2df,p)
ABC
1.13556 0.30526 0.26961

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.028 0.591 0.000
H2 -0.806 1.185 0.000
C3 0.028 -0.224 1.223
C4 0.028 -0.224 -1.223
H5 -0.794 -0.974 1.279
H6 -0.794 -0.974 -1.279
H7 0.980 -0.776 1.292
H8 0.980 -0.776 -1.292
H9 -0.045 0.432 2.104
H10 -0.045 0.432 -2.104

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02341.46881.46882.18152.18152.10842.10842.11102.1110
H21.02342.04272.04272.50972.50972.95042.95042.36012.3601
C31.46882.04272.44501.11432.73761.10352.74551.10113.3912
C41.46882.04272.44502.73761.11432.74551.10353.39121.1011
H52.18152.50971.11432.73762.55751.78533.13011.79453.7392
H62.18152.50972.73761.11432.55753.13011.78533.73921.7945
H72.10842.95041.10352.74551.78533.13012.58481.78063.7478
H82.10842.95042.74551.10353.13011.78532.58483.74781.7806
H92.11102.36011.10113.39121.79453.73921.78063.74784.2076
H102.11102.36013.39121.10113.73921.79453.74781.78064.2076

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.553 N1 C3 H7 109.279
N1 C3 H9 109.629 N1 C4 H6 114.553
N1 C4 H8 109.279 N1 C4 H10 109.629
H2 N1 C3 108.781 H2 N1 C4 108.781
C3 N1 C4 112.676 H5 C3 H7 107.214
H5 C3 H9 108.199 H6 C4 H8 107.214
H6 C4 H10 108.199 H7 C3 H9 107.738
H8 C4 H10 107.738
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.202      
2 H 0.197      
3 C -0.280      
4 C -0.280      
5 H 0.076      
6 H 0.076      
7 H 0.107      
8 H 0.107      
9 H 0.100      
10 H 0.100      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.823 -0.251 0.000 0.861
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.611 -1.927 0.000
y -1.927 -21.146 0.000
z 0.000 0.000 -19.875
Traceless
 xyz
x -0.100 -1.927 0.000
y -1.927 -0.903 0.000
z 0.000 0.000 1.004
Polar
3z2-r22.007
x2-y20.535
xy-1.927
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.331 -0.130 0.000
y -0.130 4.587 0.000
z 0.000 0.000 5.570


<r2> (average value of r2) Å2
<r2> 58.001
(<r2>)1/2 7.616