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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3LYP/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/CEP-121G*
 hartrees
Energy at 0K-25.412019
Energy at 298.15K-25.420172
Nuclear repulsion energy50.309196
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 B3LYP/CEP-121G*
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' 3483 3377 3.32      
2 A' 3085 2990 61.16      
3 A' 3040 2947 68.37      
4 A' 2919 2829 204.34      
5 A' 1524 1477 1.55      
6 A' 1504 1458 9.75      
7 A' 1475 1429 1.26      
8 A' 1264 1225 0.58      
9 A' 1181 1145 9.05      
10 A' 930 902 1.56      
11 A' 795 771 131.69      
12 A' 381 369 5.46      
13 A' 269 261 2.97      
14 A" 3084 2990 37.09      
15 A" 3039 2946 39.36      
16 A" 2911 2822 54.21      
17 A" 1523 1476 13.37      
18 A" 1491 1446 5.02      
19 A" 1480 1435 6.88      
20 A" 1444 1400 2.44      
21 A" 1154 1118 33.52      
22 A" 1090 1057 0.00      
23 A" 1028 997 9.73      
24 A" 236 229 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 20164.0 cm-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 19547.0 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 B3LYP/CEP-121G*
ABC
1.13306 0.30617 0.27005

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.036 0.609 0.000
H2 -0.797 1.198 0.000
C3 0.036 -0.211 1.221
C4 0.036 -0.211 -1.221
H5 -0.785 -0.955 1.268
H6 -0.785 -0.955 -1.268
H7 0.984 -0.761 1.291
H8 0.984 -0.761 -1.291
H9 -0.036 0.439 2.102
H10 -0.036 0.439 -2.102

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02031.47101.47102.17482.17482.10812.10812.11052.1105
H21.02032.04232.04232.49872.49872.94612.94612.36132.3613
C31.47102.04232.44241.10912.72511.09852.74121.09733.3873
C41.47102.04232.44242.72511.10912.74121.09853.38731.0973
H52.17482.49871.10912.72512.53701.78043.11791.78883.7239
H62.17482.49872.72511.10912.53703.11791.78043.72391.7888
H72.10812.94611.09852.74121.78043.11792.58241.77173.7413
H82.10812.94612.74121.09853.11791.78042.58243.74131.7717
H92.11052.36131.09733.38731.78883.72391.77173.74134.2047
H102.11052.36133.38731.09733.72391.78883.74131.77174.2047

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.161 N1 C3 H7 109.398
N1 C3 H9 109.656 N1 C4 H6 114.161
N1 C4 H8 109.398 N1 C4 H10 109.656
H2 N1 C3 108.768 H2 N1 C4 108.768
C3 N1 C4 112.228 H5 C3 H7 107.503
H5 C3 H9 108.330 H6 C4 H8 107.503
H6 C4 H10 108.330 H7 C3 H9 107.575
H8 C4 H10 107.575
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.325      
2 H 0.285      
3 C -0.448      
4 C -0.448      
5 H 0.130      
6 H 0.130      
7 H 0.166      
8 H 0.166      
9 H 0.172      
10 H 0.172      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.019 -0.395 0.000 1.093
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.961 -2.299 0.000
y -2.299 -21.691 0.000
z 0.000 0.000 -19.897
Traceless
 xyz
x -0.167 -2.299 0.000
y -2.299 -1.262 0.000
z 0.000 0.000 1.429
Polar
3z2-r22.858
x2-y20.730
xy-2.299
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.623 -0.056 0.000
y -0.056 4.844 0.000
z 0.000 0.000 5.615


<r2> (average value of r2) Å2
<r2> 51.185
(<r2>)1/2 7.154