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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B1B95/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/STO-3G
 hartrees
Energy at 0K-133.421125
Energy at 298.15K-133.429157
Nuclear repulsion energy82.573167
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 B1B95/STO-3G
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' 3595 3175 9.53      
2 A' 3495 3086 0.79      
3 A' 3441 3038 13.10      
4 A' 3278 2894 16.39      
5 A' 1684 1487 1.64      
6 A' 1666 1471 9.71      
7 A' 1596 1409 0.30      
8 A' 1362 1202 7.76      
9 A' 1247 1101 1.53      
10 A' 1021 902 2.77      
11 A' 843 744 58.08      
12 A' 397 351 4.17      
13 A' 272 240 2.24      
14 A" 3494 3086 0.14      
15 A" 3442 3040 0.01      
16 A" 3279 2895 12.58      
17 A" 1684 1487 3.22      
18 A" 1661 1467 6.34      
19 A" 1598 1411 0.86      
20 A" 1562 1380 3.95      
21 A" 1223 1080 4.79      
22 A" 1142 1009 1.79      
23 A" 1072 947 8.39      
24 A" 249 220 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 22151.7 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 19559.9 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 B1B95/STO-3G
ABC
1.06802 0.30494 0.26710

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.032 0.636 0.000
H2 -0.915 1.108 0.000
C3 0.032 -0.237 1.223
C4 0.032 -0.237 -1.223
H5 -0.783 -0.987 1.245
H6 -0.783 -0.987 -1.245
H7 0.992 -0.774 1.274
H8 0.992 -0.774 -1.274
H9 -0.057 0.403 2.115
H10 -0.057 0.403 -2.115

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.05781.50241.50242.20162.20162.12862.12862.12962.1296
H21.05782.04942.04942.44032.44032.96622.96622.38862.3886
C31.50242.04942.44601.10812.70491.10112.72821.10103.3998
C41.50242.04942.44602.70491.10812.72821.10113.39981.1010
H52.20162.44031.10812.70492.48921.78773.08811.79333.7074
H62.20162.44032.70491.10812.48923.08811.78773.70741.7933
H72.12862.96621.10112.72821.78773.08812.54721.78683.7372
H82.12862.96622.72821.10113.08811.78772.54723.73721.7868
H92.12962.38861.10103.39981.79333.70741.78683.73724.2298
H102.12962.38863.39981.10103.70741.79333.73721.78684.2298

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.151 N1 C3 H7 108.715
N1 C3 H9 108.792 N1 C4 H6 114.151
N1 C4 H8 108.715 N1 C4 H10 108.792
H2 N1 C3 105.021 H2 N1 C4 105.021
C3 N1 C4 108.988 H5 C3 H7 108.043
H5 C3 H9 108.542 H6 C4 H8 108.043
H6 C4 H10 108.542 H7 C3 H9 108.465
H8 C4 H10 108.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.299      
2 H 0.157      
3 C -0.159      
4 C -0.159      
5 H 0.064      
6 H 0.064      
7 H 0.083      
8 H 0.083      
9 H 0.083      
10 H 0.083      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.140 -0.844 0.000 1.418
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.842 -1.633 0.000
y -1.633 -20.131 0.000
z 0.000 0.000 -18.290
Traceless
 xyz
x 0.369 -1.633 0.000
y -1.633 -1.564 0.000
z 0.000 0.000 1.196
Polar
3z2-r22.392
x2-y21.289
xy-1.633
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.050 -0.294 0.000
y -0.294 2.113 0.000
z 0.000 0.000 2.750


<r2> (average value of r2) Å2
<r2> 57.416
(<r2>)1/2 7.577