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/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 HF/6-31G**
 hartrees
Energy at 0K-134.251745
Energy at 298.15K-134.260065
Nuclear repulsion energy84.656073
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/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' 3780 3412 0.62      
2 A' 3257 2940 62.72      
3 A' 3216 2903 75.96      
4 A' 3117 2813 151.05      
5 A' 1648 1488 0.80      
6 A' 1633 1474 7.66      
7 A' 1608 1451 1.31      
8 A' 1383 1248 0.59      
9 A' 1301 1174 15.87      
10 A' 1010 911 5.87      
11 A' 841 759 130.29      
12 A' 414 373 6.86      
13 A' 286 258 3.35      
14 A" 3255 2938 38.30      
15 A" 3212 2899 34.93      
16 A" 3108 2805 42.74      
17 A" 1652 1491 16.81      
18 A" 1621 1464 0.02      
19 A" 1614 1457 12.20      
20 A" 1575 1421 3.23      
21 A" 1277 1153 38.90      
22 A" 1194 1078 0.05      
23 A" 1124 1015 8.98      
24 A" 241 217 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 21683.5 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 19571.6 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 HF/6-31G**
ABC
1.18524 0.31237 0.27648

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.572 0.000
H2 -0.757 1.194 0.000
C3 0.026 -0.220 1.210
C4 0.026 -0.220 -1.210
H5 -0.807 -0.925 1.278
H6 -0.807 -0.925 -1.278
H7 0.947 -0.792 1.269
H8 0.947 -0.792 -1.269
H9 -0.010 0.434 2.075
H10 -0.010 0.434 -2.075

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N10.99951.44611.44612.13762.13762.07802.07802.07982.0798
H20.99952.01852.01852.47472.47472.90762.90762.33222.3322
C31.44612.01852.42021.09382.71731.08572.70541.08443.3494
C41.44612.01852.42022.71731.09382.70541.08573.34941.0844
H52.13762.47471.09382.71732.55651.75913.09531.76493.7045
H62.13762.47472.71731.09382.55653.09531.75913.70451.7649
H72.07802.90761.08572.70541.75913.09532.53731.75183.6875
H82.07802.90762.70541.08573.09531.75912.53733.68751.7518
H92.07982.33221.08443.34941.76493.70451.75183.68754.1497
H102.07982.33223.34941.08443.70451.76493.68751.75184.1497

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.899 N1 C3 H7 109.502
N1 C3 H9 109.719 N1 C4 H6 113.899
N1 C4 H8 109.502 N1 C4 H10 109.719
H2 N1 C3 109.904 H2 N1 C4 109.904
C3 N1 C4 113.603 H5 C3 H7 107.625
H5 C3 H9 108.237 H6 C4 H8 107.625
H6 C4 H10 108.237 H7 C3 H9 107.657
H8 C4 H10 107.657
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.621 -0.768    
2 H 0.265 0.366    
3 C -0.139 0.191    
4 C -0.139 0.191    
5 H 0.083 -0.018    
6 H 0.083 -0.018    
7 H 0.117 0.029    
8 H 0.117 0.029    
9 H 0.117 -0.000    
10 H 0.117 -0.000    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.018 -0.446 0.000 1.112
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.832 -2.134 0.000
y -2.134 -21.182 0.000
z 0.000 0.000 -19.570
Traceless
 xyz
x -0.456 -2.134 0.000
y -2.134 -0.981 0.000
z 0.000 0.000 1.437
Polar
3z2-r22.874
x2-y20.350
xy-2.134
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.939 -0.157 0.000
y -0.157 4.104 0.000
z 0.000 0.000 4.771


<r2> (average value of r2) Å2
<r2> 56.814
(<r2>)1/2 7.537