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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: wB97X-D/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-134.380321
Energy at 298.15K-134.388497
HF Energy-134.380321
Nuclear repulsion energy83.556069
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 wB97X-D/3-21G*
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' 3527 3343 0.09      
2 A' 3149 2985 32.77      
3 A' 3097 2936 52.06      
4 A' 2971 2816 142.11      
5 A' 1597 1514 2.26      
6 A' 1568 1487 19.20      
7 A' 1519 1440 1.63      
8 A' 1288 1220 1.49      
9 A' 1203 1140 0.87      
10 A' 954 904 0.81      
11 A' 693 656 154.77      
12 A' 389 368 17.48      
13 A' 266 252 4.54      
14 A" 3148 2983 18.71      
15 A" 3097 2936 19.62      
16 A" 2966 2811 39.04      
17 A" 1588 1505 12.03      
18 A" 1558 1477 7.94      
19 A" 1532 1452 5.96      
20 A" 1492 1414 0.01      
21 A" 1183 1121 27.46      
22 A" 1132 1073 1.04      
23 A" 1062 1007 12.16      
24 A" 257 243 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 20617.7 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 19541.5 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 wB97X-D/3-21G*
ABC
1.14009 0.30634 0.26954

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.024 0.581 0.000
H2 -0.725 1.274 0.000
C3 0.024 -0.226 1.228
C4 0.024 -0.226 -1.228
H5 -0.831 -0.923 1.316
H6 -0.831 -0.923 -1.316
H7 0.941 -0.825 1.264
H8 0.941 -0.825 -1.264
H9 0.024 0.434 2.101
H10 0.024 0.434 -2.101

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02071.46891.46892.17372.17372.10122.10122.10612.1061
H21.02072.07782.07782.56312.56312.96292.96292.38352.3835
C31.46892.07782.45521.10712.77251.09572.72171.09423.3932
C41.46892.07782.45522.77251.10712.72171.09573.39321.0942
H52.17372.56311.10712.77252.63151.77503.13101.78573.7744
H62.17372.56312.77251.10712.63153.13101.77503.77441.7857
H72.10122.96291.09572.72171.77503.13102.52801.76793.7078
H82.10122.96292.72171.09573.13101.77502.52803.70781.7679
H92.10612.38351.09423.39321.78573.77441.76793.70784.2018
H102.10612.38353.39321.09423.77441.78573.70781.76794.2018

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.364 N1 C3 H7 109.162
N1 C3 H9 109.641 N1 C4 H6 114.364
N1 C4 H8 109.162 N1 C4 H10 109.641
H2 N1 C3 111.883 H2 N1 C4 111.883
C3 N1 C4 113.387 H5 C3 H7 107.371
H5 C3 H9 108.424 H6 C4 H8 107.371
H6 C4 H10 108.424 H7 C3 H9 107.657
H8 C4 H10 107.657
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.604      
2 H 0.287      
3 C -0.443      
4 C -0.443      
5 H 0.171      
6 H 0.171      
7 H 0.216      
8 H 0.216      
9 H 0.214      
10 H 0.214      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.036 -0.392 0.000 1.108
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.730 -2.251 0.000
y -2.251 -20.615 0.000
z 0.000 0.000 -18.906
Traceless
 xyz
x -0.970 -2.251 0.000
y -2.251 -0.797 0.000
z 0.000 0.000 1.767
Polar
3z2-r23.534
x2-y2-0.115
xy-2.251
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.661 -0.167 0.000
y -0.167 3.949 0.000
z 0.000 0.000 4.608


<r2> (average value of r2) Å2
<r2> 57.594
(<r2>)1/2 7.589