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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B97D3/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 B97D3/cc-pVTZ
 hartrees
Energy at 0K-135.132683
Energy at 298.15K-135.140800
HF Energy-135.132683
Nuclear repulsion energy83.935205
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 B97D3/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' 3456 3408 0.44      
2 A' 3042 2999 41.47      
3 A' 2989 2948 57.40      
4 A' 2862 2822 188.86      
5 A' 1488 1467 1.54      
6 A' 1464 1443 9.29      
7 A' 1438 1418 0.44      
8 A' 1243 1226 0.13      
9 A' 1162 1145 7.57      
10 A' 923 910 1.15      
11 A' 758 747 110.55      
12 A' 378 373 5.44      
13 A' 261 257 2.31      
14 A" 3041 2998 31.43      
15 A" 2990 2948 28.98      
16 A" 2856 2816 56.94      
17 A" 1489 1468 10.34      
18 A" 1457 1437 2.92      
19 A" 1445 1425 5.82      
20 A" 1410 1390 3.98      
21 A" 1132 1116 33.32      
22 A" 1077 1062 0.00      
23 A" 1014 1000 9.66      
24 A" 232 229 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 19803.2 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 19526.0 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 B97D3/cc-pVTZ
ABC
1.14903 0.30975 0.27340

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.587 0.000
H2 -0.791 1.189 0.000
C3 0.027 -0.222 1.214
C4 0.027 -0.222 -1.214
H5 -0.795 -0.963 1.265
H6 -0.795 -0.963 -1.265
H7 0.971 -0.777 1.280
H8 0.971 -0.777 -1.280
H9 -0.040 0.427 2.092
H10 -0.040 0.427 -2.092

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01551.45871.45872.16312.16312.09462.09462.09922.0992
H21.01552.03302.03302.49652.49652.93342.93342.34962.3496
C31.45872.03302.42751.10792.71471.09682.72311.09473.3698
C41.45872.03302.42752.71471.10792.72311.09683.36981.0947
H52.16312.49651.10792.71472.53041.77603.10321.78573.7117
H62.16312.49652.71471.10792.53043.10321.77603.71171.7857
H72.09462.93341.09682.72311.77603.10322.55911.76993.7203
H82.09462.93342.72311.09683.10321.77602.55913.72031.7699
H92.09922.34961.09473.36981.78573.71171.76993.72034.1843
H102.09922.34963.36981.09473.71171.78573.72031.76994.1843

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.305 N1 C3 H7 109.350
N1 C3 H9 109.814 N1 C4 H6 114.305
N1 C4 H8 109.350 N1 C4 H10 109.814
H2 N1 C3 109.758 H2 N1 C4 109.758
C3 N1 C4 113.155 H5 C3 H7 107.325
H5 C3 H9 108.236 H6 C4 H8 107.325
H6 C4 H10 108.236 H7 C3 H9 107.579
H8 C4 H10 107.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.184      
2 H 0.103      
3 C -0.160      
4 C -0.160      
5 H 0.040      
6 H 0.040      
7 H 0.080      
8 H 0.080      
9 H 0.081      
10 H 0.081      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.831 -0.254 0.000 0.869
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.898 -2.053 0.000
y -2.053 -21.436 0.000
z 0.000 0.000 -19.971
Traceless
 xyz
x -0.194 -2.053 0.000
y -2.053 -1.002 0.000
z 0.000 0.000 1.196
Polar
3z2-r22.392
x2-y20.538
xy-2.053
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.911 -0.002 0.000
y -0.002 5.205 0.000
z 0.000 0.000 6.175


<r2> (average value of r2) Å2
<r2> 57.517
(<r2>)1/2 7.584