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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*
 hartrees
Energy at 0K-135.162855
Energy at 298.15K-135.171042
Nuclear repulsion energy83.966959
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 B3LYPultrafine/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' 3495 3348 1.56      
2 A' 3117 2986 41.75      
3 A' 3069 2940 54.87      
4 A' 2946 2822 161.26      
5 A' 1548 1483 0.73      
6 A' 1526 1462 8.77      
7 A' 1497 1434 1.14      
8 A' 1284 1230 0.30      
9 A' 1203 1153 6.92      
10 A' 956 916 1.23      
11 A' 797 763 124.87      
12 A' 387 371 6.08      
13 A' 273 261 2.77      
14 A" 3116 2985 28.69      
15 A" 3068 2939 28.29      
16 A" 2939 2815 45.88      
17 A" 1544 1479 11.07      
18 A" 1513 1449 6.05      
19 A" 1500 1437 6.29      
20 A" 1467 1405 3.26      
21 A" 1183 1134 33.19      
22 A" 1112 1066 0.06      
23 A" 1046 1002 10.00      
24 A" 246 236 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 20415.5 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 19558.1 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 B3LYPultrafine/6-31G*
ABC
1.15160 0.30985 0.27368

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.585 0.000
H2 -0.795 1.186 0.000
C3 0.027 -0.222 1.213
C4 0.027 -0.222 -1.213
H5 -0.797 -0.960 1.273
H6 -0.797 -0.960 -1.273
H7 0.970 -0.779 1.277
H8 0.970 -0.779 -1.277
H9 -0.033 0.431 2.090
H10 -0.033 0.431 -2.090

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01791.45711.45712.16442.16442.09302.09302.09652.0965
H21.01792.03202.03202.49442.49442.93352.93352.34882.3488
C31.45712.03202.42641.10752.72091.09702.72061.09523.3678
C41.45712.03202.42642.72091.10752.72061.09703.36781.0952
H52.16442.49441.10752.72092.54571.77633.10771.78503.7185
H62.16442.49442.72091.10752.54573.10771.77633.71851.7850
H72.09302.93351.09702.72061.77633.10772.55451.76973.7161
H82.09302.93352.72061.09703.10771.77632.55453.71611.7697
H92.09652.34881.09523.36781.78503.71851.76973.71614.1800
H102.09652.34883.36781.09523.71851.78503.71611.76974.1800

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.431 N1 C3 H7 109.257
N1 C3 H9 109.640 N1 C4 H6 114.431
N1 C4 H8 109.257 N1 C4 H10 109.640
H2 N1 C3 109.083 H2 N1 C4 109.083
C3 N1 C4 112.737 H5 C3 H7 107.367
H5 C3 H9 108.258 H6 C4 H8 107.367
H6 C4 H10 108.258 H7 C3 H9 107.661
H8 C4 H10 107.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.524      
2 H 0.294      
3 C -0.300      
4 C -0.300      
5 H 0.117      
6 H 0.117      
7 H 0.151      
8 H 0.151      
9 H 0.147      
10 H 0.147      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.962 -0.363 0.000 1.028
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.615 -2.118 0.000
y -2.118 -21.130 0.000
z 0.000 0.000 -19.568
Traceless
 xyz
x -0.266 -2.118 0.000
y -2.118 -1.039 0.000
z 0.000 0.000 1.304
Polar
3z2-r22.609
x2-y20.515
xy-2.118
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.036 -0.145 0.000
y -0.145 4.263 0.000
z 0.000 0.000 5.051


<r2> (average value of r2) Å2
<r2> 57.286
(<r2>)1/2 7.569