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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B3PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/6-31G
 hartrees
Energy at 0K-135.074221
Energy at 298.15K-135.082268
Nuclear repulsion energy83.731851
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 B3PW91/6-31G
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' 3590 3438 0.06      
2 A' 3141 3008 40.66      
3 A' 3076 2946 71.80      
4 A' 2940 2815 187.53      
5 A' 1566 1500 1.78      
6 A' 1534 1469 12.86      
7 A' 1507 1444 3.98      
8 A' 1289 1234 0.07      
9 A' 1194 1143 1.70      
10 A' 960 919 5.75      
11 A' 628 601 162.79      
12 A' 369 353 24.62      
13 A' 236 226 4.97      
14 A" 3139 3006 25.62      
15 A" 3077 2946 24.69      
16 A" 2930 2806 67.34      
17 A" 1558 1492 16.62      
18 A" 1529 1464 2.73      
19 A" 1515 1451 10.91      
20 A" 1486 1423 0.11      
21 A" 1219 1167 36.67      
22 A" 1133 1085 1.80      
23 A" 1064 1019 10.51      
24 A" 230 220 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 20453.2 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 19588.0 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 B3PW91/6-31G
ABC
1.18494 0.30273 0.26819

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.022 0.554 0.000
H2 -0.651 1.312 0.000
C3 0.022 -0.219 1.232
C4 0.022 -0.219 -1.232
H5 -0.838 -0.911 1.338
H6 -0.838 -0.911 -1.338
H7 0.935 -0.824 1.284
H8 0.935 -0.824 -1.284
H9 0.024 0.457 2.092
H10 0.024 0.457 -2.092

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01311.45401.45402.16202.16202.09332.09332.09442.0944
H21.01312.07662.07662.60082.60082.95382.95382.35852.3585
C31.45402.07662.46311.10842.79661.09682.74391.09433.3918
C41.45402.07662.46312.79661.10842.74391.09683.39181.0943
H52.16202.60081.10842.79662.67631.77613.16671.78363.7921
H62.16202.60082.79661.10842.67633.16671.77613.79211.7836
H72.09332.95381.09682.74391.77613.16672.56831.76753.7243
H82.09332.95382.74391.09683.16671.77612.56833.72431.7675
H92.09442.35851.09433.39181.78363.79211.76753.72434.1843
H102.09442.35853.39181.09433.79211.78363.72431.76754.1843

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.395 N1 C3 H7 109.500
N1 C3 H9 109.742 N1 C4 H6 114.395
N1 C4 H8 109.500 N1 C4 H10 109.742
H2 N1 C3 113.434 H2 N1 C4 113.434
C3 N1 C4 115.779 H5 C3 H7 107.296
H5 C3 H9 108.129 H6 C4 H8 107.296
H6 C4 H10 108.129 H7 C3 H9 107.539
H8 C4 H10 107.539
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.591      
2 H 0.299      
3 C -0.316      
4 C -0.316      
5 H 0.129      
6 H 0.129      
7 H 0.168      
8 H 0.168      
9 H 0.165      
10 H 0.165      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.992 -0.193 0.000 1.011
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.164 -2.248 0.000
y -2.248 -20.419 0.000
z 0.000 0.000 -19.141
Traceless
 xyz
x -1.384 -2.248 0.000
y -2.248 -0.266 0.000
z 0.000 0.000 1.651
Polar
3z2-r23.301
x2-y2-0.746
xy-2.248
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> 57.941
(<r2>)1/2 7.612