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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: PBEPBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/6-31G*
 hartrees
Energy at 0K-134.969479
Energy at 298.15K-134.977618
Nuclear repulsion energy83.694605
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 PBEPBE/6-31G*
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' 3407 3358 2.01      
2 A' 3056 3013 35.11      
3 A' 3001 2959 51.25      
4 A' 2865 2824 166.42      
5 A' 1501 1479 1.00      
6 A' 1475 1454 10.35      
7 A' 1445 1425 1.24      
8 A' 1246 1228 0.40      
9 A' 1162 1145 4.49      
10 A' 945 932 0.99      
11 A' 782 771 123.85      
12 A' 376 371 5.84      
13 A' 271 267 2.64      
14 A" 3056 3012 25.70      
15 A" 3002 2959 26.38      
16 A" 2858 2817 53.65      
17 A" 1497 1475 11.12      
18 A" 1463 1442 6.86      
19 A" 1450 1429 5.79      
20 A" 1415 1395 2.23      
21 A" 1161 1144 30.46      
22 A" 1079 1064 0.78      
23 A" 1014 999 9.83      
24 A" 250 246 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 19888.5 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 19604.1 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 PBEPBE/6-31G*
ABC
1.13388 0.30993 0.27335

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.591 0.000
H2 -0.813 1.181 0.000
C3 0.027 -0.223 1.211
C4 0.027 -0.223 -1.211
H5 -0.794 -0.978 1.267
H6 -0.794 -0.978 -1.267
H7 0.983 -0.775 1.277
H8 0.983 -0.775 -1.277
H9 -0.042 0.430 2.098
H10 -0.042 0.430 -2.098

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02611.45941.45942.17772.17772.10012.10012.10522.1052
H21.02612.03542.03542.50292.50292.94602.94602.35762.3576
C31.45942.03542.42221.11712.71771.10532.72191.10323.3734
C41.45942.03542.42222.71771.11712.72191.10533.37341.1032
H52.17772.50291.11712.71772.53401.78853.10981.79903.7240
H62.17772.50292.71771.11712.53403.10981.78853.72401.7990
H72.10012.94601.10532.72191.78853.10982.55421.78203.7272
H82.10012.94602.72191.10533.10981.78852.55423.72721.7820
H92.10522.35761.10323.37341.79903.72401.78203.72724.1957
H102.10522.35763.37341.10323.72401.79903.72721.78204.1957

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.739 N1 C3 H7 109.160
N1 C3 H9 109.692 N1 C4 H6 114.739
N1 C4 H8 109.160 N1 C4 H10 109.692
H2 N1 C3 108.693 H2 N1 C4 108.693
C3 N1 C4 112.171 H5 C3 H7 107.172
H5 C3 H9 108.241 H6 C4 H8 107.172
H6 C4 H10 108.241 H7 C3 H9 107.584
H8 C4 H10 107.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.497      
2 H 0.298      
3 C -0.354      
4 C -0.354      
5 H 0.128      
6 H 0.128      
7 H 0.164      
8 H 0.164      
9 H 0.161      
10 H 0.161      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.945 -0.330 0.000 1.001
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.602 -2.147 0.000
y -2.147 -21.179 0.000
z 0.000 0.000 -19.583
Traceless
 xyz
x -0.221 -2.147 0.000
y -2.147 -1.086 0.000
z 0.000 0.000 1.307
Polar
3z2-r22.615
x2-y20.577
xy-2.147
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.153 -0.125 0.000
y -0.125 4.404 0.000
z 0.000 0.000 5.260


<r2> (average value of r2) Å2
<r2> 57.444
(<r2>)1/2 7.579