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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3LYP/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-135.176823
Energy at 298.15K-135.184978
Nuclear repulsion energy84.050948
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/6-31G(2df,p)
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' 3524 3400 0.22      
2 A' 3100 2992 34.59      
3 A' 3050 2943 51.19      
4 A' 2934 2831 139.22      
5 A' 1519 1466 0.93      
6 A' 1496 1444 8.34      
7 A' 1471 1420 0.73      
8 A' 1274 1229 0.13      
9 A' 1192 1150 7.75      
10 A' 950 917 1.59      
11 A' 776 749 108.33      
12 A' 382 368 5.79      
13 A' 263 254 2.17      
14 A" 3099 2991 26.52      
15 A" 3049 2943 24.31      
16 A" 2928 2826 44.45      
17 A" 1519 1466 9.83      
18 A" 1486 1434 2.40      
19 A" 1476 1424 6.47      
20 A" 1443 1392 4.48      
21 A" 1175 1134 31.58      
22 A" 1103 1064 0.13      
23 A" 1037 1001 8.63      
24 A" 237 229 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 20241.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 19533.0 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/6-31G(2df,p)
ABC
1.15653 0.31009 0.27394

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.583 0.000
H2 -0.786 1.189 0.000
C3 0.027 -0.221 1.213
C4 0.027 -0.221 -1.213
H5 -0.796 -0.958 1.271
H6 -0.796 -0.958 -1.271
H7 0.968 -0.780 1.280
H8 0.968 -0.780 -1.280
H9 -0.035 0.430 2.090
H10 -0.035 0.430 -2.090

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01421.45521.45522.16032.16032.09292.09292.09612.0961
H21.01422.03022.03022.49522.49522.93122.93122.34662.3466
C31.45522.03022.42571.10612.71861.09652.72211.09423.3667
C41.45522.03022.42572.71861.10612.72211.09653.36671.0942
H52.16032.49521.10612.71862.54241.77363.10671.78233.7150
H62.16032.49522.71861.10612.54243.10671.77363.71501.7823
H72.09292.93121.09652.72211.77363.10672.55901.76833.7177
H82.09292.93122.72211.09653.10671.77362.55903.71771.7683
H92.09612.34661.09423.36671.78233.71501.76833.71774.1792
H102.09612.34663.36671.09423.71501.78233.71771.76834.1792

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.317 N1 C3 H7 109.401
N1 C3 H9 109.799 N1 C4 H6 114.317
N1 C4 H8 109.401 N1 C4 H10 109.799
H2 N1 C3 109.301 H2 N1 C4 109.301
C3 N1 C4 112.910 H5 C3 H7 107.257
H5 C3 H9 108.191 H6 C4 H8 107.257
H6 C4 H10 108.191 H7 C3 H9 107.649
H8 C4 H10 107.649
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.259      
2 H 0.217      
3 C -0.303      
4 C -0.303      
5 H 0.089      
6 H 0.089      
7 H 0.120      
8 H 0.120      
9 H 0.115      
10 H 0.115      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.855 -0.271 0.000 0.897
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.510 -1.951 0.000
y -1.951 -20.958 0.000
z 0.000 0.000 -19.701
Traceless
 xyz
x -0.180 -1.951 0.000
y -1.951 -0.853 0.000
z 0.000 0.000 1.033
Polar
3z2-r22.066
x2-y20.449
xy-1.951
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.220 -0.128 0.000
y -0.128 4.449 0.000
z 0.000 0.000 5.341


<r2> (average value of r2) Å2
<r2> 57.204
(<r2>)1/2 7.563