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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: mPW1PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-135.125450
Energy at 298.15K-135.133651
Nuclear repulsion energy84.358095
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 mPW1PW91/6-31G*
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' 3556 3372 0.42      
2 A' 3153 2990 37.44      
3 A' 3100 2940 54.84      
4 A' 2978 2824 148.94      
5 A' 1553 1473 1.45      
6 A' 1530 1451 11.23      
7 A' 1500 1423 1.58      
8 A' 1291 1225 0.20      
9 A' 1208 1146 6.70      
10 A' 977 927 3.40      
11 A' 804 762 129.47      
12 A' 387 367 6.53      
13 A' 274 260 2.93      
14 A" 3153 2990 25.27      
15 A" 3101 2941 25.32      
16 A" 2972 2818 48.86      
17 A" 1551 1471 13.43      
18 A" 1519 1440 4.46      
19 A" 1507 1429 8.16      
20 A" 1469 1393 1.18      
21 A" 1215 1153 31.95      
22 A" 1120 1063 0.61      
23 A" 1051 997 9.50      
24 A" 246 233 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 20607.9 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 19542.4 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 mPW1PW91/6-31G*
ABC
1.15856 0.31371 0.27690

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.583 0.000
H2 -0.788 1.186 0.000
C3 0.027 -0.221 1.205
C4 0.027 -0.221 -1.205
H5 -0.798 -0.955 1.265
H6 -0.798 -0.955 -1.265
H7 0.967 -0.780 1.267
H8 0.967 -0.780 -1.267
H9 -0.029 0.429 2.082
H10 -0.029 0.429 -2.082

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01451.44811.44812.15502.15502.08432.08432.08862.0886
H21.01452.02402.02402.48712.48712.92432.92432.34242.3424
C31.44812.02402.40951.10562.70521.09542.70261.09353.3512
C41.44812.02402.40952.70521.10562.70261.09543.35121.0935
H52.15502.48711.10562.70522.52991.77333.09091.78213.7030
H62.15502.48712.70521.10562.52993.09091.77333.70301.7821
H72.08432.92431.09542.70261.77333.09092.53331.76573.6970
H82.08432.92432.70261.09543.09091.77332.53333.69701.7657
H92.08862.34241.09353.35121.78213.70301.76573.69704.1645
H102.08862.34243.35121.09353.70301.78213.69701.76574.1645

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.436 N1 C3 H7 109.278
N1 C3 H9 109.736 N1 C4 H6 114.436
N1 C4 H8 109.278 N1 C4 H10 109.736
H2 N1 C3 109.285 H2 N1 C4 109.285
C3 N1 C4 112.596 H5 C3 H7 107.350
H5 C3 H9 108.263 H6 C4 H8 107.350
H6 C4 H10 108.263 H7 C3 H9 107.540
H8 C4 H10 107.540
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.558      
2 H 0.318      
3 C -0.371      
4 C -0.371      
5 H 0.140      
6 H 0.140      
7 H 0.176      
8 H 0.176      
9 H 0.174      
10 H 0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.988 -0.377 0.000 1.057
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.489 -2.163 0.000
y -2.163 -20.969 0.000
z 0.000 0.000 -19.368
Traceless
 xyz
x -0.321 -2.163 0.000
y -2.163 -1.041 0.000
z 0.000 0.000 1.361
Polar
3z2-r22.723
x2-y20.480
xy-2.163
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 56.719
(<r2>)1/2 7.531