return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3LYPultrafine/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-135.219969
Energy at 298.15K-135.228114
HF Energy-135.219969
Nuclear repulsion energy84.152448
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/cc-pVTZ
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' 3523 3406 0.02      
2 A' 3088 2985 35.65      
3 A' 3041 2940 51.64      
4 A' 2925 2828 165.15      
5 A' 1518 1468 2.03      
6 A' 1495 1446 10.44      
7 A' 1470 1421 0.84      
8 A' 1268 1226 0.08      
9 A' 1187 1148 8.25      
10 A' 939 908 2.75      
11 A' 765 740 112.19      
12 A' 381 369 5.97      
13 A' 259 250 2.48      
14 A" 3088 2985 27.90      
15 A" 3041 2940 24.75      
16 A" 2921 2823 47.26      
17 A" 1518 1468 12.28      
18 A" 1488 1438 2.88      
19 A" 1477 1428 5.42      
20 A" 1443 1395 2.51      
21 A" 1166 1127 32.30      
22 A" 1101 1064 0.00      
23 A" 1035 1001 8.80      
24 A" 230 223 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 20184.2 cm-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 19512.1 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 B3LYPultrafine/cc-pVTZ
ABC
1.16442 0.30983 0.27385

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.579 0.000
H2 -0.773 1.198 0.000
C3 0.027 -0.221 1.214
C4 0.027 -0.221 -1.214
H5 -0.796 -0.952 1.271
H6 -0.796 -0.952 -1.271
H7 0.964 -0.778 1.283
H8 0.964 -0.778 -1.283
H9 -0.034 0.430 2.086
H10 -0.034 0.430 -2.086

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01171.45461.45462.15392.15392.08992.08992.09252.0925
H21.01172.03242.03242.49842.49842.92772.92772.34312.3431
C31.45462.03242.42881.10212.71861.09222.72511.09013.3649
C41.45462.03242.42882.71861.10212.72511.09223.36491.0901
H52.15392.49841.10212.71862.54291.76853.10711.77663.7104
H62.15392.49842.71861.10212.54293.10711.76853.71041.7766
H72.08992.92771.09222.72511.76853.10712.56651.76073.7161
H82.08992.92772.72511.09223.10711.76852.56653.71611.7607
H92.09252.34311.09013.36491.77663.71041.76073.71614.1726
H102.09252.34313.36491.09013.71041.77663.71611.76074.1726

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.094 N1 C3 H7 109.473
N1 C3 H9 109.805 N1 C4 H6 114.094
N1 C4 H8 109.473 N1 C4 H10 109.805
H2 N1 C3 109.683 H2 N1 C4 109.683
C3 N1 C4 113.208 H5 C3 H7 107.402
H5 C3 H9 108.272 H6 C4 H8 107.402
H6 C4 H10 108.272 H7 C3 H9 107.573
H8 C4 H10 107.573
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.212      
2 H 0.109      
3 C -0.181      
4 C -0.181      
5 H 0.049      
6 H 0.049      
7 H 0.090      
8 H 0.090      
9 H 0.093      
10 H 0.093      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.853 -0.275 0.000 0.896
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.031 -2.049 -0.002
y -2.049 -21.476 0.001
z -0.002 0.001 -20.002
Traceless
 xyz
x -0.292 -2.049 -0.002
y -2.049 -0.960 0.001
z -0.002 0.001 1.252
Polar
3z2-r22.504
x2-y20.445
xy-2.049
xz-0.002
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.786 -0.026 0.001
y -0.026 5.054 -0.001
z 0.001 -0.001 5.968


<r2> (average value of r2) Å2
<r2> 57.450
(<r2>)1/2 7.580