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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: M06-2X/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 M06-2X/cc-pVTZ
 hartrees
Energy at 0K-135.141514
Energy at 298.15K-135.149679
HF Energy-135.141514
Nuclear repulsion energy84.435358
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 M06-2X/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' 3569 3409 1.34      
2 A' 3129 2989 22.94      
3 A' 3077 2939 45.21      
4 A' 2976 2843 112.42      
5 A' 1523 1455 3.56      
6 A' 1502 1435 11.83      
7 A' 1470 1404 0.70      
8 A' 1273 1216 0.12      
9 A' 1194 1141 9.82      
10 A' 965 922 4.95      
11 A' 788 752 107.65      
12 A' 387 370 5.93      
13 A' 269 257 2.34      
14 A" 3129 2988 22.53      
15 A" 3079 2941 15.30      
16 A" 2976 2842 39.37      
17 A" 1522 1454 13.20      
18 A" 1490 1423 3.88      
19 A" 1481 1415 5.76      
20 A" 1440 1375 1.10      
21 A" 1200 1146 32.42      
22 A" 1107 1058 0.40      
23 A" 1040 993 7.70      
24 A" 217 207 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 20401.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 19485.4 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 M06-2X/cc-pVTZ
ABC
1.15213 0.31514 0.27740

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.584 0.000
H2 -0.773 1.203 0.000
C3 0.026 -0.223 1.205
C4 0.026 -0.223 -1.205
H5 -0.804 -0.941 1.258
H6 -0.804 -0.941 -1.258
H7 0.957 -0.791 1.255
H8 0.957 -0.791 -1.255
H9 -0.017 0.421 2.083
H10 -0.017 0.421 -2.083

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01071.45011.45012.14472.14472.08112.08112.08972.0897
H21.01072.03052.03052.48652.48652.92252.92252.34982.3498
C31.45012.03052.41011.09992.69691.09122.69091.08913.3505
C41.45012.03052.41012.69691.09992.69091.09123.35051.0891
H52.14472.48651.09992.69692.51571.76773.07241.77673.6928
H62.14472.48652.69691.09992.51573.07241.76773.69281.7767
H72.08112.92251.09122.69091.76773.07242.51031.76073.6820
H82.08112.92252.69091.09123.07241.76772.51033.68201.7607
H92.08972.34981.08913.35051.77673.69281.76073.68204.1657
H102.08972.34983.35051.08913.69281.77673.68201.76074.1657

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.796 N1 C3 H7 109.128
N1 C3 H9 109.947 N1 C4 H6 113.796
N1 C4 H8 109.128 N1 C4 H10 109.947
H2 N1 C3 109.919 H2 N1 C4 109.919
C3 N1 C4 112.403 H5 C3 H7 107.553
H5 C3 H9 108.510 H6 C4 H8 107.553
H6 C4 H10 108.510 H7 C3 H9 107.712
H8 C4 H10 107.712
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.282      
2 H 0.160      
3 C -0.224      
4 C -0.224      
5 H 0.071      
6 H 0.071      
7 H 0.107      
8 H 0.107      
9 H 0.107      
10 H 0.107      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.901 -0.364 0.000 0.972
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.904 -2.055 0.000
y -2.055 -21.463 0.000
z 0.000 0.000 -19.805
Traceless
 xyz
x -0.271 -2.055 0.000
y -2.055 -1.108 0.000
z 0.000 0.000 1.379
Polar
3z2-r22.757
x2-y20.558
xy-2.055
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.688 -0.046 0.000
y -0.046 4.933 0.000
z 0.000 0.000 5.808


<r2> (average value of r2) Å2
<r2> 56.844
(<r2>)1/2 7.539