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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31+G**
 hartrees
Energy at 0K-135.181278
Energy at 298.15K-135.189431
Nuclear repulsion energy83.887435
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 B3LYPultrafine/6-31+G**
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' 3540 3407 0.29      
2 A' 3110 2994 36.79      
3 A' 3060 2946 50.88      
4 A' 2938 2828 181.60      
5 A' 1521 1464 2.95      
6 A' 1500 1444 12.02      
7 A' 1473 1418 1.49      
8 A' 1267 1220 0.16      
9 A' 1186 1142 7.89      
10 A' 940 905 4.84      
11 A' 766 737 131.73      
12 A' 384 370 6.90      
13 A' 267 257 3.14      
14 A" 3110 2994 26.40      
15 A" 3060 2946 26.63      
16 A" 2933 2824 58.65      
17 A" 1518 1462 15.78      
18 A" 1490 1435 3.51      
19 A" 1477 1422 7.45      
20 A" 1446 1392 1.01      
21 A" 1175 1131 32.46      
22 A" 1103 1062 0.01      
23 A" 1037 998 9.68      
24 A" 236 228 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 20267.8 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 19511.9 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 B3LYPultrafine/6-31+G**
ABC
1.15758 0.30791 0.27220

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.579 0.000
H2 -0.770 1.209 0.000
C3 0.026 -0.222 1.218
C4 0.026 -0.222 -1.218
H5 -0.804 -0.950 1.278
H6 -0.804 -0.950 -1.278
H7 0.965 -0.785 1.282
H8 0.965 -0.785 -1.282
H9 -0.027 0.435 2.092
H10 -0.027 0.435 -2.092

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01571.45851.45852.15982.15982.09412.09412.09762.0976
H21.01572.04172.04172.50992.50992.93792.93792.35142.3514
C31.45852.04172.43691.10642.73041.09622.72931.09433.3754
C41.45852.04172.43692.73041.10642.72931.09623.37541.0943
H52.15982.50991.10642.73042.55681.77723.11661.78473.7260
H62.15982.50992.73041.10642.55683.11661.77723.72601.7847
H72.09412.93791.09622.72931.77723.11662.56361.76843.7220
H82.09412.93792.72931.09623.11661.77722.56363.72201.7684
H92.09762.35141.09433.37541.78473.72601.76843.72204.1839
H102.09762.35143.37541.09433.72601.78473.72201.76844.1839

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.017 N1 C3 H7 109.291
N1 C3 H9 109.688 N1 C4 H6 114.017
N1 C4 H8 109.291 N1 C4 H10 109.688
H2 N1 C3 109.925 H2 N1 C4 109.925
C3 N1 C4 113.320 H5 C3 H7 107.581
H5 C3 H9 108.386 H6 C4 H8 107.581
H6 C4 H10 108.386 H7 C3 H9 107.674
H8 C4 H10 107.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.370      
2 H 0.277      
3 C -0.350      
4 C -0.350      
5 H 0.118      
6 H 0.118      
7 H 0.141      
8 H 0.141      
9 H 0.138      
10 H 0.138      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.000 -0.415 0.000 1.083
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.329 -2.389 -0.002
y -2.389 -21.889 0.001
z -0.002 0.001 -19.984
Traceless
 xyz
x -0.392 -2.389 -0.002
y -2.389 -1.232 0.001
z -0.002 0.001 1.624
Polar
3z2-r23.249
x2-y20.560
xy-2.389
xz-0.002
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.715 0.175 0.001
y 0.175 5.120 -0.000
z 0.001 -0.000 5.682


<r2> (average value of r2) Å2
<r2> 57.867
(<r2>)1/2 7.607