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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3LYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/6-31G
 hartrees
Energy at 0K-135.123103
Energy at 298.15K-135.131162
Nuclear repulsion energy83.514504
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 B3LYP/6-31G
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' 3553 3418 0.57      
2 A' 3125 3006 42.39      
3 A' 3065 2949 69.95      
4 A' 2929 2818 192.65      
5 A' 1567 1507 1.11      
6 A' 1535 1476 11.12      
7 A' 1509 1451 2.81      
8 A' 1287 1238 0.02      
9 A' 1194 1148 2.22      
10 A' 945 909 4.12      
11 A' 640 616 158.57      
12 A' 372 358 21.25      
13 A' 239 230 4.52      
14 A" 3123 3004 28.34      
15 A" 3064 2948 26.17      
16 A" 2920 2809 60.91      
17 A" 1559 1500 14.36      
18 A" 1528 1470 4.21      
19 A" 1515 1458 8.58      
20 A" 1488 1431 0.99      
21 A" 1196 1150 37.78      
22 A" 1130 1087 0.76      
23 A" 1062 1022 10.90      
24 A" 232 224 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 20387.3 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 19612.6 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 B3LYP/6-31G
ABC
1.17757 0.30097 0.26659

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.022 0.558 0.000
H2 -0.665 1.305 0.000
C3 0.022 -0.220 1.236
C4 0.022 -0.220 -1.236
H5 -0.834 -0.918 1.336
H6 -0.834 -0.918 -1.336
H7 0.940 -0.819 1.290
H8 0.940 -0.819 -1.290
H9 0.015 0.455 2.097
H10 0.015 0.455 -2.097

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01491.46041.46042.16672.16672.09842.09842.09952.0995
H21.01492.07982.07982.59852.59852.95822.95822.36262.3626
C31.46042.07982.47141.10862.79851.09692.75331.09453.4004
C41.46042.07982.47142.79851.10862.75331.09693.40041.0945
H52.16672.59851.10862.79852.67161.77663.17031.78423.7931
H62.16672.59852.79851.10862.67163.17031.77663.79311.7842
H72.09842.95821.09692.75331.77663.17032.58061.76913.7353
H82.09842.95822.75331.09693.17031.77662.58063.73531.7691
H92.09952.36261.09453.40041.78423.79311.76913.73534.1940
H102.09952.36263.40041.09453.79311.78423.73531.76914.1940

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.309 N1 C3 H7 109.454
N1 C3 H9 109.693 N1 C4 H6 114.309
N1 C4 H8 109.454 N1 C4 H10 109.693
H2 N1 C3 113.090 H2 N1 C4 113.090
C3 N1 C4 115.586 H5 C3 H7 107.328
H5 C3 H9 108.168 H6 C4 H8 107.328
H6 C4 H10 108.168 H7 C3 H9 107.664
H8 C4 H10 107.664
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.557      
2 H 0.276      
3 C -0.250      
4 C -0.250      
5 H 0.106      
6 H 0.106      
7 H 0.144      
8 H 0.144      
9 H 0.140      
10 H 0.140      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.989 -0.213 0.000 1.012
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.235 -2.223 0.000
y -2.223 -20.639 0.000
z 0.000 0.000 -19.329
Traceless
 xyz
x -1.251 -2.223 0.000
y -2.223 -0.357 0.000
z 0.000 0.000 1.609
Polar
3z2-r23.217
x2-y2-0.596
xy-2.223
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.882 -0.130 0.000
y -0.130 4.284 0.000
z 0.000 0.000 4.992


<r2> (average value of r2) Å2
<r2> 58.272
(<r2>)1/2 7.634