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All results from a given calculation for N(CH3)3 (Trimethylamine)

using model chemistry: B1B95/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-174.379970
Energy at 298.15K-174.390528
Nuclear repulsion energy139.160273
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 B1B95/6-31G(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 A1 3079 2949 43.99      
2 A1 2942 2817 156.27      
3 A1 1496 1433 22.08      
4 A1 1475 1413 0.49      
5 A1 1206 1155 17.92      
6 A1 858 822 19.19      
7 A1 331 317 6.71      
8 A2 3126 2993 0.00      
9 A2 1482 1420 0.00      
10 A2 1064 1019 0.00      
11 A2 256 245 0.00      
12 E 3129 2997 39.77      
12 E 3129 2997 39.73      
13 E 3077 2947 30.63      
13 E 3077 2947 30.73      
14 E 2930 2806 46.93      
14 E 2930 2806 46.98      
15 E 1507 1444 7.85      
15 E 1507 1444 7.85      
16 E 1473 1411 9.22      
16 E 1473 1411 9.19      
17 E 1431 1371 1.54      
17 E 1431 1371 1.53      
18 E 1320 1264 14.93      
18 E 1320 1264 14.95      
19 E 1119 1071 10.56      
19 E 1119 1071 10.56      
20 E 1077 1032 15.13      
20 E 1077 1032 15.12      
21 E 411 394 0.01      
21 E 411 394 0.01      
22 E 267 256 0.51      
22 E 267 256 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 26398.9 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 25282.2 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 B1B95/6-31G(2df,p)
ABC
0.29376 0.29376 0.16655

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.374
C2 0.000 1.377 -0.061
C3 1.192 -0.688 -0.061
C4 -1.192 -0.688 -0.061
H5 0.000 1.483 -1.162
H6 1.285 -0.742 -1.162
H7 -1.285 -0.742 -1.162
H8 -0.885 1.889 0.326
H9 0.885 1.889 0.326
H10 2.078 -0.178 0.326
H11 1.193 -1.711 0.326
H12 -1.193 -1.711 0.326
H13 -2.078 -0.178 0.326

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44401.44401.44402.13532.13532.13532.08632.08632.08632.08632.08632.0863
C21.44402.38502.38501.10632.71142.71141.09291.09292.62423.33283.33282.6242
C31.44402.38502.38502.71141.10632.71143.33282.62421.09291.09292.62423.3328
C41.44402.38502.38502.71142.71141.10632.62423.33283.33282.62421.09291.0929
H52.13531.10632.71142.71142.56942.56941.77791.77793.04843.72033.72033.0484
H62.13532.71141.10632.71142.56942.56943.72033.04841.77791.77793.04843.7203
H72.13532.71142.71141.10632.56942.56943.04843.72033.72033.04841.77791.7779
H82.08631.09293.33282.62421.77793.72033.04841.76983.61274.15643.61272.3866
H92.08631.09292.62423.33281.77793.04843.72031.76982.38663.61274.15643.6127
H102.08632.62421.09293.33283.04841.77793.72033.61272.38661.76983.61274.1564
H112.08633.33281.09292.62423.72031.77793.04844.15643.61271.76982.38663.6127
H122.08633.33282.62421.09293.72033.04841.77793.61274.15643.61272.38661.7698
H132.08632.62423.33281.09293.04843.72031.77792.38663.61274.15643.61271.7698

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.046 N1 C2 H8 109.881
N1 C2 H9 109.881 N1 C3 H6 113.046
N1 C3 H10 109.881 N1 C3 H11 109.881
N1 C4 H7 113.046 N1 C4 H12 109.881
N1 C4 H13 109.881 C2 N1 C3 111.349
C2 N1 C4 111.349 C3 N1 C4 111.348
H5 C2 H8 107.881 H5 C2 H9 107.881
H6 C3 H10 107.881 H6 C3 H11 107.881
H7 C4 H12 107.881 H7 C4 H13 107.881
H8 C2 H9 108.124 H10 C3 H11 108.124
H12 C4 H13 108.124
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.098      
2 C -0.316      
3 C -0.316      
4 C -0.316      
5 H 0.096      
6 H 0.096      
7 H 0.096      
8 H 0.126      
9 H 0.126      
10 H 0.126      
11 H 0.126      
12 H 0.126      
13 H 0.126      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.499 0.499
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.912 0.000 0.000
y 0.000 -25.912 0.000
z 0.000 0.000 -28.960
Traceless
 xyz
x 1.524 0.000 0.000
y 0.000 1.524 0.000
z 0.000 0.000 -3.047
Polar
3z2-r2-6.095
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.662 0.000 0.000
y 0.000 6.661 0.000
z 0.000 0.000 5.588


<r2> (average value of r2) Å2
<r2> 89.385
(<r2>)1/2 9.454