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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: mPW1PW91/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/3-21G
 hartrees
Energy at 0K-134.385827
Energy at 298.15K-134.393987
Nuclear repulsion energy83.593121
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 mPW1PW91/3-21G
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' 3495 3337 0.28      
2 A' 3143 3000 32.38      
3 A' 3090 2950 51.07      
4 A' 2959 2825 147.15      
5 A' 1596 1524 2.02      
6 A' 1564 1493 17.60      
7 A' 1513 1445 1.88      
8 A' 1283 1225 1.61      
9 A' 1198 1143 0.69      
10 A' 953 909 0.68      
11 A' 698 667 151.20      
12 A' 379 362 15.49      
13 A' 257 245 4.53      
14 A" 3142 2999 20.30      
15 A" 3090 2950 20.71      
16 A" 2952 2818 43.32      
17 A" 1587 1515 11.36      
18 A" 1554 1483 10.00      
19 A" 1524 1455 4.34      
20 A" 1486 1419 0.11      
21 A" 1175 1121 29.19      
22 A" 1126 1074 0.67      
23 A" 1054 1006 12.67      
24 A" 257 245 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 20536.6 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 19604.3 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 mPW1PW91/3-21G
ABC
1.14023 0.30681 0.26999

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.025 0.584 0.000
H2 -0.742 1.258 0.000
C3 0.025 -0.227 1.222
C4 0.025 -0.227 -1.222
H5 -0.816 -0.943 1.297
H6 -0.816 -0.943 -1.297
H7 0.955 -0.803 1.262
H8 0.955 -0.803 -1.262
H9 -0.001 0.431 2.096
H10 -0.001 0.431 -2.096

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.02091.46661.46662.17222.17222.09362.09362.10152.1015
H21.02092.07042.07042.55552.55552.95352.95352.37202.3720
C31.46662.07042.44431.10642.75011.09532.71451.09373.3825
C41.46662.07042.44432.75011.10642.71451.09533.38251.0937
H52.17222.55551.10642.75012.59331.77623.11441.78593.7495
H62.17222.55552.75011.10642.59333.11441.77623.74951.7859
H72.09362.95351.09532.71451.77623.11442.52371.76993.7028
H82.09362.95352.71451.09533.11441.77622.52373.70281.7699
H92.10152.37201.09373.38251.78593.74951.76993.70284.1915
H102.10152.37203.38251.09373.74951.78593.70281.76994.1915

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.448 N1 C3 H7 108.745
N1 C3 H9 109.461 N1 C4 H6 114.448
N1 C4 H8 108.745 N1 C4 H10 109.461
H2 N1 C3 111.407 H2 N1 C4 111.407
C3 N1 C4 112.879 H5 C3 H7 107.556
H5 C3 H9 108.529 H6 C4 H8 107.556
H6 C4 H10 108.529 H7 C3 H9 107.902
H8 C4 H10 107.902
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.601      
2 H 0.288      
3 C -0.460      
4 C -0.460      
5 H 0.177      
6 H 0.177      
7 H 0.222      
8 H 0.222      
9 H 0.218      
10 H 0.218      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.023 -0.392 0.000 1.095
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.765 -2.242 0.000
y -2.242 -20.701 0.000
z 0.000 0.000 -18.978
Traceless
 xyz
x -0.925 -2.242 0.000
y -2.242 -0.830 0.000
z 0.000 0.000 1.755
Polar
3z2-r23.511
x2-y2-0.064
xy-2.242
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 57.584
(<r2>)1/2 7.588