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: BLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-133.388917
Energy at 298.15K-133.396847
Nuclear repulsion energy81.117567
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 BLYP/STO-3G
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' 3372 3120 24.60      
2 A' 3353 3102 5.44      
3 A' 3302 3055 16.02      
4 A' 3144 2909 22.21      
5 A' 1638 1516 1.10      
6 A' 1623 1501 7.11      
7 A' 1542 1427 0.26      
8 A' 1325 1225 8.77      
9 A' 1200 1110 0.29      
10 A' 980 906 9.12      
11 A' 787 728 34.43      
12 A' 394 364 2.82      
13 A' 267 247 2.00      
14 A" 3360 3109 0.72      
15 A" 3306 3058 0.34      
16 A" 3145 2910 15.96      
17 A" 1638 1515 2.39      
18 A" 1618 1497 5.89      
19 A" 1536 1421 0.66      
20 A" 1508 1395 7.41      
21 A" 1119 1035 3.14      
22 A" 1083 1002 1.35      
23 A" 1029 952 8.72      
24 A" 241 223 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 21254.7 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 19664.8 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 BLYP/STO-3G
ABC
1.01993 0.29471 0.25752

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.034 0.661 0.000
H2 -0.958 1.084 0.000
C3 0.034 -0.245 1.245
C4 0.034 -0.245 -1.245
H5 -0.774 -1.019 1.252
H6 -0.774 -1.019 -1.252
H7 1.015 -0.764 1.302
H8 1.015 -0.764 -1.302
H9 -0.082 0.399 2.144
H10 -0.082 0.399 -2.144

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.07791.54011.54012.24592.24592.16532.16532.16302.1630
H21.07792.07372.07372.45452.45453.00013.00012.41532.4153
C31.54012.07372.49081.11892.73681.11132.77871.11143.4518
C41.54012.07372.49082.73681.11892.77871.11133.45181.1114
H52.24592.45451.11892.73682.50461.80763.12891.81253.7449
H62.24592.45452.73681.11892.50463.12891.80763.74491.8125
H72.16533.00011.11132.77871.80763.12892.60411.80633.7985
H82.16533.00012.77871.11133.12891.80762.60413.79851.8063
H92.16302.41531.11143.45181.81253.74491.80633.79854.2878
H102.16302.41533.45181.11143.74491.81253.79851.80634.2878

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.334 N1 C3 H7 108.417
N1 C3 H9 108.236 N1 C4 H6 114.334
N1 C4 H8 108.417 N1 C4 H10 108.236
H2 N1 C3 103.341 H2 N1 C4 103.341
C3 N1 C4 107.923 H5 C3 H7 108.299
H5 C3 H9 108.723 H6 C4 H8 108.299
H6 C4 H10 108.723 H7 C3 H9 108.712
H8 C4 H10 108.712
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.274      
2 H 0.144      
3 C -0.150      
4 C -0.150      
5 H 0.061      
6 H 0.061      
7 H 0.077      
8 H 0.077      
9 H 0.077      
10 H 0.077      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.104 -0.896 0.000 1.422
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.844 -1.561 0.000
y -1.561 -20.311 0.000
z 0.000 0.000 -18.294
Traceless
 xyz
x 0.459 -1.561 0.000
y -1.561 -1.743 0.000
z 0.000 0.000 1.284
Polar
3z2-r22.568
x2-y21.468
xy-1.561
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.156 -0.301 0.000
y -0.301 2.208 0.000
z 0.000 0.000 2.980


<r2> (average value of r2) Å2
<r2> 59.020
(<r2>)1/2 7.682