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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: HF/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 HF/CEP-121G*
 hartrees
Energy at 0K-24.719602
Energy at 298.15K-24.727920
Nuclear repulsion energy50.810656
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 HF/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' 3755 3392 0.54      
2 A' 3262 2947 84.03      
3 A' 3221 2910 86.51      
4 A' 3122 2821 186.72      
5 A' 1647 1488 1.65      
6 A' 1633 1476 7.90      
7 A' 1604 1449 1.61      
8 A' 1378 1245 1.25      
9 A' 1300 1174 22.27      
10 A' 999 902 7.30      
11 A' 868 784 128.20      
12 A' 413 373 5.33      
13 A' 288 260 3.32      
14 A" 3260 2945 45.33      
15 A" 3217 2906 49.38      
16 A" 3113 2812 50.76      
17 A" 1653 1494 19.96      
18 A" 1622 1465 0.04      
19 A" 1616 1460 12.21      
20 A" 1570 1418 4.72      
21 A" 1261 1140 41.60      
22 A" 1183 1069 0.33      
23 A" 1116 1008 8.00      
24 A" 235 213 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 21667.7 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 19574.6 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 HF/CEP-121G*
ABC
1.16466 0.31045 0.27430

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.036 0.598 0.000
H2 -0.772 1.193 0.000
C3 0.036 -0.209 1.214
C4 0.036 -0.209 -1.214
H5 -0.794 -0.922 1.267
H6 -0.794 -0.922 -1.267
H7 0.963 -0.773 1.274
H8 0.963 -0.773 -1.274
H9 -0.014 0.440 2.084
H10 -0.014 0.440 -2.084

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.00261.45781.45782.14582.14582.08872.08872.09072.0907
H21.00262.02242.02242.46532.46532.91472.91472.34192.3419
C31.45782.02242.42821.09522.71201.08692.71451.08623.3617
C41.45782.02242.42822.71201.09522.71451.08693.36171.0862
H52.14582.46531.09522.71202.53491.76313.09321.76883.7006
H62.14582.46532.71201.09522.53493.09321.76313.70061.7688
H72.08872.91471.08692.71451.76313.09322.54801.75523.7015
H82.08872.91472.71451.08693.09321.76312.54803.70151.7552
H92.09072.34191.08623.36171.76883.70061.75523.70154.1682
H102.09072.34193.36171.08623.70061.76883.70151.75524.1682

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.627 N1 C3 H7 109.468
N1 C3 H9 109.670 N1 C4 H6 113.627
N1 C4 H8 109.468 N1 C4 H10 109.670
H2 N1 C3 109.168 H2 N1 C4 109.168
C3 N1 C4 112.784 H5 C3 H7 107.797
H5 C3 H9 108.354 H6 C4 H8 107.797
H6 C4 H10 108.354 H7 C3 H9 107.747
H8 C4 H10 107.747
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.456      
2 H 0.302      
3 C -0.384      
4 C -0.384      
5 H 0.132      
6 H 0.132      
7 H 0.160      
8 H 0.160      
9 H 0.170      
10 H 0.170      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.093 -0.503 0.000 1.203
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.806 -2.290 0.000
y -2.290 -21.510 0.000
z 0.000 0.000 -19.685
Traceless
 xyz
x -0.209 -2.290 0.000
y -2.290 -1.265 0.000
z 0.000 0.000 1.473
Polar
3z2-r22.947
x2-y20.704
xy-2.290
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.235 -0.095 0.000
y -0.095 4.374 0.000
z 0.000 0.000 4.964


<r2> (average value of r2) Å2
<r2> 50.415
(<r2>)1/2 7.100