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: HF/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-134.260140
Energy at 298.15K-134.268454
Nuclear repulsion energy84.447720
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 HF/aug-cc-pVDZ
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' 3761 3425 0.97      
2 A' 3244 2954 56.57      
3 A' 3201 2915 65.41      
4 A' 3104 2827 152.45      
5 A' 1611 1467 3.78      
6 A' 1598 1455 10.75      
7 A' 1576 1435 1.16      
8 A' 1365 1243 0.53      
9 A' 1282 1167 13.94      
10 A' 1004 914 6.85      
11 A' 843 767 105.02      
12 A' 414 377 5.38      
13 A' 284 259 2.31      
14 A" 3242 2952 37.70      
15 A" 3199 2913 32.52      
16 A" 3097 2820 47.77      
17 A" 1632 1486 18.23      
18 A" 1593 1450 0.64      
19 A" 1580 1439 5.95      
20 A" 1542 1404 2.72      
21 A" 1269 1156 37.45      
22 A" 1175 1070 0.18      
23 A" 1109 1010 8.01      
24 A" 233 212 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 21478.7 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 19558.5 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 HF/aug-cc-pVDZ
ABC
1.17677 0.31141 0.27567

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.575 0.000
H2 -0.763 1.190 0.000
C3 0.027 -0.220 1.212
C4 0.027 -0.220 -1.212
H5 -0.809 -0.930 1.272
H6 -0.809 -0.930 -1.272
H7 0.954 -0.791 1.272
H8 0.954 -0.791 -1.272
H9 -0.017 0.435 2.081
H10 -0.017 0.435 -2.081

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.00141.44901.44902.14052.14052.08422.08422.08572.0857
H21.00142.02012.02012.47322.47322.91432.91432.33572.3357
C31.44902.02012.42321.09882.71501.09072.71211.08943.3571
C41.44902.02012.42322.71501.09882.71211.09073.35711.0894
H52.14052.47321.09882.71502.54371.76903.09871.77413.7057
H62.14052.47322.71501.09882.54373.09871.76903.70571.7741
H72.08422.91431.09072.71211.76903.09872.54451.76093.6999
H82.08422.91432.71211.09073.09871.76902.54453.69991.7609
H92.08572.33571.08943.35711.77413.70571.76093.69994.1613
H102.08572.33573.35711.08943.70571.77413.69991.76094.1613

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.605 N1 C3 H7 109.490
N1 C3 H9 109.696 N1 C4 H6 113.605
N1 C4 H8 109.490 N1 C4 H10 109.696
H2 N1 C3 109.701 H2 N1 C4 109.701
C3 N1 C4 113.474 H5 C3 H7 107.790
H5 C3 H9 108.339 H6 C4 H8 107.790
H6 C4 H10 108.339 H7 C3 H9 107.742
H8 C4 H10 107.742
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.597 0.000    
2 H -0.054 0.000    
3 C 0.742 0.000    
4 C 0.742 0.000    
5 H -0.077 0.000    
6 H -0.077 0.000    
7 H -0.135 0.000    
8 H -0.135 0.000    
9 H -0.203 0.000    
10 H -0.203 0.000    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.979 -0.434 0.000 1.071
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.962 -2.140 0.000
y -2.140 -21.542 0.000
z 0.000 0.000 -19.983
Traceless
 xyz
x -0.200 -2.140 0.000
y -2.140 -1.069 0.000
z 0.000 0.000 1.269
Polar
3z2-r22.538
x2-y20.580
xy-2.140
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.815 0.028 0.000
y 0.028 5.094 0.000
z 0.000 0.000 5.840


<r2> (average value of r2) Å2
<r2> 57.154
(<r2>)1/2 7.560