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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B97D3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/TZVP
 hartrees
Energy at 0K-135.129920
Energy at 298.15K-135.138041
HF Energy-135.129920
Nuclear repulsion energy83.855810
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 B97D3/TZVP
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' 3462 3412 0.37      
2 A' 3049 3005 42.85      
3 A' 2997 2953 57.68      
4 A' 2865 2824 199.45      
5 A' 1491 1469 1.69      
6 A' 1465 1443 9.06      
7 A' 1442 1421 1.61      
8 A' 1243 1225 0.17      
9 A' 1159 1143 6.15      
10 A' 921 908 1.12      
11 A' 758 747 129.41      
12 A' 381 376 6.34      
13 A' 263 259 3.04      
14 A" 3048 3004 31.38      
15 A" 2997 2953 29.10      
16 A" 2858 2817 59.13      
17 A" 1492 1470 11.17      
18 A" 1460 1439 2.13      
19 A" 1446 1425 8.31      
20 A" 1415 1395 2.37      
21 A" 1131 1115 32.41      
22 A" 1077 1061 0.01      
23 A" 1016 1001 9.82      
24 A" 234 230 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 19833.5 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 19547.9 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 B97D3/TZVP
ABC
1.14888 0.30886 0.27268

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.585 0.000
H2 -0.783 1.198 0.000
C3 0.027 -0.223 1.216
C4 0.027 -0.223 -1.216
H5 -0.799 -0.961 1.270
H6 -0.799 -0.961 -1.270
H7 0.970 -0.780 1.281
H8 0.970 -0.780 -1.281
H9 -0.035 0.430 2.093
H10 -0.035 0.430 -2.093

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01621.45961.45962.16472.16472.09602.09602.09962.0996
H21.01622.03812.03812.50522.50522.93742.93742.35182.3518
C31.45962.03812.43151.10902.72181.09752.72651.09553.3732
C41.45962.03812.43152.72181.10902.72651.09753.37321.0955
H52.16472.50521.10902.72182.54101.77873.11021.78783.7193
H62.16472.50522.72181.10902.54103.11021.77873.71931.7878
H72.09602.93741.09752.72651.77873.11022.56191.77033.7227
H82.09602.93742.72651.09753.11021.77872.56193.72271.7703
H92.09962.35181.09553.37321.78783.71931.77033.72274.1860
H102.09962.35183.37321.09553.71931.78783.72271.77034.1860

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.169 N1 C3 H7 109.285
N1 C3 H9 109.692 N1 C4 H6 114.169
N1 C4 H8 109.285 N1 C4 H10 109.692
H2 N1 C3 109.511 H2 N1 C4 109.511
C3 N1 C4 112.797 H5 C3 H7 107.437
H5 C3 H9 108.388 H6 C4 H8 107.437
H6 C4 H10 108.388 H7 C3 H9 107.655
H8 C4 H10 107.655
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.293      
2 H 0.192      
3 C -0.257      
4 C -0.257      
5 H 0.077      
6 H 0.077      
7 H 0.112      
8 H 0.112      
9 H 0.118      
10 H 0.118      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.935 -0.343 0.000 0.996
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.046 -2.254 0.000
y -2.254 -21.604 0.000
z 0.000 0.000 -19.873
Traceless
 xyz
x -0.308 -2.254 0.000
y -2.254 -1.144 0.000
z 0.000 0.000 1.452
Polar
3z2-r22.904
x2-y20.558
xy-2.254
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.879 0.037 0.000
y 0.037 5.132 0.000
z 0.000 0.000 5.889


<r2> (average value of r2) Å2
<r2> 57.675
(<r2>)1/2 7.594