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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B2PLYP/aug-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 B2PLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-135.091233
Energy at 298.15K-135.099404
HF Energy-134.901010
Nuclear repulsion energy84.264180
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 B2PLYP/aug-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' 3543 3405 0.69      
2 A' 3124 3002 31.00      
3 A' 3073 2953 43.54      
4 A' 2962 2847 145.65      
5 A' 1530 1471 3.08      
6 A' 1510 1451 11.80      
7 A' 1476 1419 0.37      
8 A' 1275 1226 0.21      
9 A' 1195 1148 8.01      
10 A' 945 908 3.75      
11 A' 777 747 103.91      
12 A' 384 369 5.11      
13 A' 265 254 2.07      
14 A" 3123 3002 23.01      
15 A" 3075 2955 21.02      
16 A" 2961 2845 46.71      
17 A" 1528 1468 11.75      
18 A" 1500 1442 3.12      
19 A" 1486 1428 4.54      
20 A" 1450 1394 1.82      
21 A" 1176 1130 31.07      
22 A" 1107 1064 0.01      
23 A" 1040 999 8.13      
24 A" 232 223 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 20369.0 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 19574.6 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 B2PLYP/aug-cc-pVTZ
ABC
1.15715 0.31205 0.27521

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.580 0.000
H2 -0.767 1.206 0.000
C3 0.026 -0.222 1.212
C4 0.026 -0.222 -1.212
H5 -0.806 -0.939 1.270
H6 -0.806 -0.939 -1.270
H7 0.955 -0.791 1.268
H8 0.955 -0.791 -1.268
H9 -0.018 0.427 2.085
H10 -0.018 0.427 -2.085

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01031.45371.45372.14782.14782.08582.08582.09102.0910
H21.01032.03422.03422.49292.49292.92582.92582.34842.3484
C31.45372.03422.42411.09972.71421.09032.70861.08863.3604
C41.45372.03422.42412.71421.09972.70861.09033.36041.0886
H52.14782.49291.09972.71422.54011.76693.09261.77473.7069
H62.14782.49292.71421.09972.54013.09261.76693.70691.7747
H72.08582.92581.09032.70861.76693.09262.53621.75953.6974
H82.08582.92582.70861.09033.09261.76692.53623.69741.7595
H92.09102.34841.08863.36041.77473.70691.75953.69744.1697
H102.09102.34843.36041.08863.70691.77473.69741.75954.1697

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.814 N1 C3 H7 109.319
N1 C3 H9 109.837 N1 C4 H6 113.814
N1 C4 H8 109.319 N1 C4 H10 109.837
H2 N1 C3 109.992 H2 N1 C4 109.992
C3 N1 C4 112.978 H5 C3 H7 107.569
H5 C3 H9 108.392 H6 C4 H8 107.569
H6 C4 H10 108.392 H7 C3 H9 107.715
H8 C4 H10 107.715
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.232      
2 H 0.050      
3 C -0.775      
4 C -0.775      
5 H 0.266      
6 H 0.266      
7 H 0.302      
8 H 0.302      
9 H 0.298      
10 H 0.298      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.929 -0.407 0.000 1.014
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.139 -2.167 0.000
y -2.167 -21.844 0.000
z 0.000 0.000 -20.119
Traceless
 xyz
x -0.158 -2.167 0.000
y -2.167 -1.214 0.000
z 0.000 0.000 1.372
Polar
3z2-r22.744
x2-y20.704
xy-2.167
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.181 0.122 0.000
y 0.122 5.605 -0.000
z 0.000 -0.000 6.324


<r2> (average value of r2) Å2
<r2> 57.337
(<r2>)1/2 7.572