return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-135.141391
Energy at 298.15K-135.149561
Nuclear repulsion energy84.414806
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 mPW1PW91/6-31G(2df,p)
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' 3581 3419 0.32      
2 A' 3136 2993 31.45      
3 A' 3080 2941 51.18      
4 A' 2965 2831 126.76      
5 A' 1522 1453 1.66      
6 A' 1499 1431 10.45      
7 A' 1473 1406 1.09      
8 A' 1279 1221 0.06      
9 A' 1196 1141 7.34      
10 A' 971 927 3.47      
11 A' 784 749 110.41      
12 A' 381 363 6.04      
13 A' 264 252 2.23      
14 A" 3135 2993 23.01      
15 A" 3081 2942 21.59      
16 A" 2960 2826 47.86      
17 A" 1524 1455 11.90      
18 A" 1490 1422 2.18      
19 A" 1479 1412 7.39      
20 A" 1442 1377 2.25      
21 A" 1207 1152 30.34      
22 A" 1108 1058 0.55      
23 A" 1040 993 8.08      
24 A" 238 227 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 20415.6 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 19490.8 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 mPW1PW91/6-31G(2df,p)
ABC
1.16181 0.31386 0.27707

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.582 0.000
H2 -0.784 1.186 0.000
C3 0.027 -0.220 1.205
C4 0.027 -0.220 -1.205
H5 -0.797 -0.954 1.263
H6 -0.797 -0.954 -1.263
H7 0.965 -0.781 1.269
H8 0.965 -0.781 -1.269
H9 -0.030 0.428 2.083
H10 -0.030 0.428 -2.083

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01131.44711.44712.15212.15212.08492.08492.08912.0891
H21.01132.02162.02162.48512.48512.92222.92222.34112.3411
C31.44712.02162.40901.10452.70291.09512.70391.09283.3509
C41.44712.02162.40902.70291.10452.70391.09513.35091.0928
H52.15212.48511.10452.70292.52631.77093.08961.77983.7000
H62.15212.48512.70291.10452.52633.08961.77093.70001.7798
H72.08492.92221.09512.70391.77093.08962.53711.76493.6990
H82.08492.92222.70391.09513.08961.77092.53713.69901.7649
H92.08912.34111.09283.35091.77983.70001.76493.69904.1653
H102.08912.34113.35091.09283.70001.77983.69901.76494.1653

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.339 N1 C3 H7 109.416
N1 C3 H9 109.890 N1 C4 H6 114.339
N1 C4 H8 109.416 N1 C4 H10 109.890
H2 N1 C3 109.355 H2 N1 C4 109.355
C3 N1 C4 112.685 H5 C3 H7 107.235
H5 C3 H9 108.185 H6 C4 H8 107.235
H6 C4 H10 108.185 H7 C3 H9 107.535
H8 C4 H10 107.535
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.325      
2 H 0.243      
3 C -0.360      
4 C -0.360      
5 H 0.113      
6 H 0.113      
7 H 0.145      
8 H 0.145      
9 H 0.142      
10 H 0.142      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.876 -0.289 0.000 0.923
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.338 -1.988 0.000
y -1.988 -20.771 0.000
z 0.000 0.000 -19.472
Traceless
 xyz
x -0.216 -1.988 0.000
y -1.988 -0.867 0.000
z 0.000 0.000 1.083
Polar
3z2-r22.166
x2-y20.434
xy-1.988
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.201 -0.112 0.000
y -0.112 4.415 0.000
z 0.000 0.000 5.275


<r2> (average value of r2) Å2
<r2> 56.634
(<r2>)1/2 7.526