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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B1B95/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-135.077309
Energy at 298.15K-135.085495
Nuclear repulsion energy84.481720
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 B1B95/6-31G*
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' 3553 3373 0.42      
2 A' 3156 2996 36.81      
3 A' 3102 2945 55.74      
4 A' 2978 2827 148.19      
5 A' 1549 1471 1.17      
6 A' 1526 1449 11.12      
7 A' 1495 1419 1.42      
8 A' 1287 1221 0.16      
9 A' 1204 1143 7.48      
10 A' 977 928 3.86      
11 A' 802 761 127.73      
12 A' 379 360 6.05      
13 A' 269 256 2.71      
14 A" 3155 2995 25.68      
15 A" 3103 2946 24.94      
16 A" 2974 2823 47.73      
17 A" 1547 1468 13.06      
18 A" 1515 1438 5.07      
19 A" 1502 1426 7.88      
20 A" 1465 1390 1.44      
21 A" 1215 1154 32.40      
22 A" 1118 1061 0.67      
23 A" 1047 994 9.08      
24 A" 247 234 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 20582.1 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 19538.6 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 B1B95/6-31G*
ABC
1.15791 0.31529 0.27804

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.584 0.000
H2 -0.790 1.185 0.000
C3 0.027 -0.221 1.202
C4 0.027 -0.221 -1.202
H5 -0.796 -0.956 1.258
H6 -0.796 -0.956 -1.258
H7 0.966 -0.779 1.262
H8 0.966 -0.779 -1.262
H9 -0.030 0.425 2.080
H10 -0.030 0.425 -2.080

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01381.44631.44632.15182.15182.08132.08132.08712.0871
H21.01382.02172.02172.48302.48302.92092.92092.34142.3414
C31.44632.02172.40301.10442.69531.09422.69481.09233.3453
C41.44632.02172.40302.69531.10442.69481.09423.34531.0923
H52.15182.48301.10442.69532.51561.77123.07991.78053.6928
H62.15182.48302.69531.10442.51563.07991.77123.69281.7805
H72.08132.92091.09422.69481.77123.07992.52371.76403.6894
H82.08132.92092.69481.09423.07991.77122.52373.68941.7640
H92.08712.34141.09233.34531.78053.69281.76403.68944.1606
H102.08712.34143.34531.09233.69281.78053.68941.76404.1606

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.377 N1 C3 H7 109.230
N1 C3 H9 109.816 N1 C4 H6 114.377
N1 C4 H8 109.230 N1 C4 H10 109.816
H2 N1 C3 109.265 H2 N1 C4 109.265
C3 N1 C4 112.347 H5 C3 H7 107.329
H5 C3 H9 108.295 H6 C4 H8 107.329
H6 C4 H10 108.295 H7 C3 H9 107.558
H8 C4 H10 107.558
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.552      
2 H 0.312      
3 C -0.344      
4 C -0.344      
5 H 0.132      
6 H 0.132      
7 H 0.167      
8 H 0.167      
9 H 0.166      
10 H 0.166      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.980 -0.366 0.000 1.047
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.487 -2.146 0.000
y -2.146 -20.985 0.000
z 0.000 0.000 -19.398
Traceless
 xyz
x -0.295 -2.146 0.000
y -2.146 -1.042 0.000
z 0.000 0.000 1.338
Polar
3z2-r22.676
x2-y20.498
xy-2.146
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.020 -0.134 0.000
y -0.134 4.231 0.000
z 0.000 0.000 4.987


<r2> (average value of r2) Å2
<r2> 56.554
(<r2>)1/2 7.520