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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: wB97X-D/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-135.134423
Energy at 298.15K-135.142621
HF Energy-135.134423
Nuclear repulsion energy84.175662
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 wB97X-D/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3600 3429 0.79      
2 A' 3144 2994 36.88      
3 A' 3088 2940 54.45      
4 A' 2967 2825 164.31      
5 A' 1529 1456 3.59      
6 A' 1509 1437 14.48      
7 A' 1479 1408 1.33      
8 A' 1277 1216 0.21      
9 A' 1197 1140 8.40      
10 A' 965 919 7.26      
11 A' 781 744 132.99      
12 A' 393 374 6.92      
13 A' 278 265 3.20      
14 A" 3143 2993 24.86      
15 A" 3090 2943 24.44      
16 A" 2964 2823 56.47      
17 A" 1531 1458 19.40      
18 A" 1501 1429 1.68      
19 A" 1489 1418 8.73      
20 A" 1450 1381 0.00      
21 A" 1212 1155 30.72      
22 A" 1113 1060 0.90      
23 A" 1047 997 8.43      
24 A" 238 226 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 20491.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 19514.2 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 wB97X-D/6-31+G**
ABC
1.15864 0.31136 0.27492

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.578 0.000
H2 -0.764 1.213 0.000
C3 0.026 -0.222 1.213
C4 0.026 -0.222 -1.213
H5 -0.813 -0.938 1.276
H6 -0.813 -0.938 -1.276
H7 0.957 -0.796 1.268
H8 0.957 -0.796 -1.268
H9 -0.010 0.434 2.088
H10 -0.010 0.434 -2.088

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01351.45291.45292.15222.15222.08892.08892.09292.0929
H21.01352.03792.03792.50112.50112.93362.93362.35232.3523
C31.45292.03792.42571.10512.72281.09552.71111.09363.3650
C41.45292.03792.42572.72281.10512.71111.09553.36501.0936
H52.15222.50111.10512.72282.55291.77613.10281.78423.7205
H62.15222.50112.72281.10512.55293.10281.77613.72051.7842
H72.08892.93361.09552.71111.77613.10282.53541.76663.7022
H82.08892.93362.71111.09553.10281.77612.53543.70221.7666
H92.09292.35231.09363.36501.78423.72051.76663.70224.1752
H102.09292.35233.36501.09363.72051.78423.70221.76664.1752

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.879 N1 C3 H7 109.306
N1 C3 H9 109.743 N1 C4 H6 113.879
N1 C4 H8 109.306 N1 C4 H10 109.743
H2 N1 C3 110.157 H2 N1 C4 110.157
C3 N1 C4 113.182 H5 C3 H7 107.629
H5 C3 H9 108.477 H6 C4 H8 107.629
H6 C4 H10 108.477 H7 C3 H9 107.606
H8 C4 H10 107.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.393      
2 H 0.290      
3 C -0.376      
4 C -0.376      
5 H 0.124      
6 H 0.124      
7 H 0.151      
8 H 0.151      
9 H 0.151      
10 H 0.151      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.034 -0.456 0.000 1.129
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.041 -2.386 0.000
y -2.386 -21.602 0.000
z 0.000 0.000 -19.638
Traceless
 xyz
x -0.421 -2.386 0.000
y -2.386 -1.263 0.000
z 0.000 0.000 1.684
Polar
3z2-r23.368
x2-y20.561
xy-2.386
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.649 0.138 0.000
y 0.138 4.988 0.000
z 0.000 0.000 5.470


<r2> (average value of r2) Å2
<r2> 57.273
(<r2>)1/2 7.568