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: BLYP/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 BLYP/6-31+G**
 hartrees
Energy at 0K-135.099693
Energy at 298.15K-135.107777
Nuclear repulsion energy83.167542
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 BLYP/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' 3415 3397 0.17      
2 A' 3030 3014 37.85      
3 A' 2981 2965 50.25      
4 A' 2848 2833 205.36      
5 A' 1481 1473 2.65      
6 A' 1459 1451 11.38      
7 A' 1430 1423 0.81      
8 A' 1229 1223 0.16      
9 A' 1149 1142 6.70      
10 A' 904 899 1.37      
11 A' 748 744 129.24      
12 A' 375 373 6.17      
13 A' 262 261 2.99      
14 A" 3030 3014 27.63      
15 A" 2981 2965 28.99      
16 A" 2842 2827 65.26      
17 A" 1477 1469 13.20      
18 A" 1450 1442 4.96      
19 A" 1434 1426 5.41      
20 A" 1405 1398 2.45      
21 A" 1117 1111 29.49      
22 A" 1066 1060 0.20      
23 A" 1006 1001 11.26      
24 A" 235 233 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 19676.4 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 19572.1 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 BLYP/6-31+G**
ABC
1.13626 0.30259 0.26750

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.587 0.000
H2 -0.790 1.206 0.000
C3 0.027 -0.225 1.229
C4 0.027 -0.225 -1.229
H5 -0.804 -0.965 1.288
H6 -0.804 -0.965 -1.288
H7 0.976 -0.783 1.294
H8 0.976 -0.783 -1.294
H9 -0.034 0.438 2.108
H10 -0.034 0.438 -2.108

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02501.47321.47322.18112.18112.11042.11042.11382.1138
H21.02502.05552.05552.52372.52372.95832.95832.36732.3673
C31.47322.05552.45891.11472.75221.10332.75351.10143.4026
C41.47322.05552.45892.75221.11472.75351.10333.40261.1014
H52.18112.52371.11472.75222.57521.78973.14141.79793.7533
H62.18112.52372.75221.11472.57523.14141.78973.75331.7979
H72.11042.95831.10332.75351.78973.14142.58831.78113.7526
H82.11042.95832.75351.10333.14141.78972.58833.75261.7811
H92.11382.36731.10143.40261.79793.75331.78113.75264.2151
H102.11382.36733.40261.10143.75331.79793.75261.78114.2151

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.167 N1 C3 H7 109.147
N1 C3 H9 109.521 N1 C4 H6 114.167
N1 C4 H8 109.147 N1 C4 H10 109.521
H2 N1 C3 109.420 H2 N1 C4 109.420
C3 N1 C4 113.134 H5 C3 H7 107.592
H5 C3 H9 108.444 H6 C4 H8 107.592
H6 C4 H10 108.444 H7 C3 H9 107.772
H8 C4 H10 107.772
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.341      
2 H 0.271      
3 C -0.358      
4 C -0.358      
5 H 0.118      
6 H 0.118      
7 H 0.139      
8 H 0.139      
9 H 0.136      
10 H 0.136      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.980 -0.411 0.000 1.063
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.577 -2.429 0.000
y -2.429 -22.273 0.000
z 0.000 0.000 -20.261
Traceless
 xyz
x -0.310 -2.429 0.000
y -2.429 -1.354 0.000
z 0.000 0.000 1.665
Polar
3z2-r23.329
x2-y20.696
xy-2.429
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> 58.819
(<r2>)1/2 7.669