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: B3PW91/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/cc-pVDZ
 hartrees
Energy at 0K-135.120378
Energy at 298.15K-135.128546
Nuclear repulsion energy84.056417
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 B3PW91/cc-pVDZ
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' 3519 3396 0.15      
2 A' 3119 3010 32.29      
3 A' 3062 2955 56.92      
4 A' 2935 2832 152.89      
5 A' 1490 1438 1.58      
6 A' 1466 1415 9.51      
7 A' 1446 1395 3.08      
8 A' 1259 1215 0.03      
9 A' 1174 1133 7.85      
10 A' 966 932 4.58      
11 A' 796 768 109.46      
12 A' 380 367 5.38      
13 A' 267 258 2.46      
14 A" 3119 3009 23.44      
15 A" 3063 2956 23.24      
16 A" 2928 2826 57.21      
17 A" 1505 1452 12.14      
18 A" 1461 1410 4.13      
19 A" 1447 1396 8.63      
20 A" 1418 1368 4.04      
21 A" 1203 1161 30.48      
22 A" 1090 1052 0.74      
23 A" 1026 990 7.40      
24 A" 238 230 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 20187.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 19481.3 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 B3PW91/cc-pVDZ
ABC
1.15313 0.31151 0.27531

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.583 0.000
H2 -0.798 1.182 0.000
C3 0.027 -0.220 1.207
C4 0.027 -0.220 -1.207
H5 -0.802 -0.960 1.274
H6 -0.802 -0.960 -1.274
H7 0.972 -0.785 1.275
H8 0.972 -0.785 -1.275
H9 -0.027 0.433 2.092
H10 -0.027 0.433 -2.092

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01981.44961.44962.16582.16582.09532.09532.09832.0983
H21.01982.02552.02552.49212.49212.93752.93752.35202.3520
C31.44962.02552.41491.11392.71901.10342.71611.10113.3642
C41.44962.02552.41492.71901.11392.71611.10343.36421.1011
H52.16582.49211.11392.71902.54761.78303.11081.79253.7248
H62.16582.49212.71901.11392.54763.11081.78303.72481.7925
H72.09532.93751.10342.71611.78303.11082.55071.77523.7182
H82.09532.93752.71611.10343.11081.78302.55073.71821.7752
H92.09832.35201.10113.36421.79253.72481.77523.71824.1846
H102.09832.35203.36421.10113.72481.79253.71821.77524.1846

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.678 N1 C3 H7 109.568
N1 C3 H9 109.947 N1 C4 H6 114.678
N1 C4 H8 109.568 N1 C4 H10 109.947
H2 N1 C3 108.975 H2 N1 C4 108.975
C3 N1 C4 112.806 H5 C3 H7 107.046
H5 C3 H9 108.045 H6 C4 H8 107.046
H6 C4 H10 108.045 H7 C3 H9 107.270
H8 C4 H10 107.270
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.255      
2 H 0.092      
3 C -0.018      
4 C -0.018      
5 H 0.015      
6 H 0.015      
7 H 0.045      
8 H 0.045      
9 H 0.039      
10 H 0.039      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.846 -0.243 0.000 0.880
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.552 -1.997 0.000
y -1.997 -20.986 0.000
z 0.000 0.000 -19.630
Traceless
 xyz
x -0.245 -1.997 0.000
y -1.997 -0.895 0.000
z 0.000 0.000 1.139
Polar
3z2-r22.279
x2-y20.434
xy-1.997
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> 57.117
(<r2>)1/2 7.558