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

using model chemistry: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-174.400212
Energy at 298.15K-174.410822
Nuclear repulsion energy139.216623
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 B1B95/6-311G*
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 3081 2953 52.66      
2 A1 2934 2812 221.92      
3 A1 1516 1453 32.93      
4 A1 1492 1430 0.05      
5 A1 1210 1160 22.71      
6 A1 861 826 25.67      
7 A1 346 331 7.56      
8 A2 3122 2993 0.00      
9 A2 1499 1437 0.00      
10 A2 1074 1030 0.00      
11 A2 256 245 0.00      
12 E 3126 2997 52.67      
12 E 3126 2997 52.60      
13 E 3077 2950 38.55      
13 E 3077 2950 38.66      
14 E 2919 2799 52.69      
14 E 2919 2799 52.64      
15 E 1524 1461 11.51      
15 E 1524 1461 11.50      
16 E 1494 1432 10.46      
16 E 1494 1432 10.44      
17 E 1449 1389 0.20      
17 E 1449 1389 0.20      
18 E 1322 1267 14.29      
18 E 1322 1267 14.31      
19 E 1127 1080 9.07      
19 E 1127 1080 9.06      
20 E 1078 1033 18.87      
20 E 1078 1033 18.86      
21 E 418 401 0.00      
21 E 418 401 0.00      
22 E 274 263 0.82      
22 E 274 263 0.82      

Unscaled Zero Point Vibrational Energy (zpe) 26502.2 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 25405.0 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 B1B95/6-311G*
ABC
0.29398 0.29398 0.16688

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.380
C2 0.000 1.376 -0.062
C3 1.191 -0.688 -0.062
C4 -1.191 -0.688 -0.062
H5 0.000 1.475 -1.163
H6 1.277 -0.737 -1.163
H7 -1.277 -0.737 -1.163
H8 -0.882 1.890 0.323
H9 0.882 1.890 0.323
H10 2.078 -0.181 0.323
H11 1.196 -1.709 0.323
H12 -1.196 -1.709 0.323
H13 -2.078 -0.181 0.323

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44471.44471.44472.13432.13432.13432.08702.08702.08702.08702.08702.0870
C21.44472.38262.38261.10582.70352.70351.09151.09152.62493.33093.33092.6249
C31.44472.38262.38262.70351.10582.70353.33092.62491.09151.09152.62493.3309
C41.44472.38262.38262.70352.70351.10582.62493.33093.33092.62491.09151.0915
H52.13431.10582.70352.70352.55442.55441.77711.77713.04433.71163.71163.0443
H62.13432.70351.10582.70352.55442.55443.71163.04431.77711.77713.04433.7116
H72.13432.70352.70351.10582.55442.55443.04433.71163.71163.04431.77711.7771
H82.08701.09153.33092.62491.77713.71163.04431.76493.61354.15683.61352.3919
H92.08701.09152.62493.33091.77713.04433.71161.76492.39193.61354.15683.6135
H102.08702.62491.09153.33093.04431.77713.71163.61352.39191.76493.61354.1568
H112.08703.33091.09152.62493.71161.77713.04434.15683.61351.76492.39193.6135
H122.08703.33092.62491.09153.71163.04431.77713.61354.15683.61352.39191.7649
H132.08702.62493.33091.09153.04433.71161.77712.39193.61354.15683.61351.7649

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.940 N1 C2 H8 109.974
N1 C2 H9 109.974 N1 C3 H6 112.940
N1 C3 H10 109.974 N1 C3 H11 109.974
N1 C4 H7 112.940 N1 C4 H12 109.974
N1 C4 H13 109.974 C2 N1 C3 111.095
C2 N1 C4 111.095 C3 N1 C4 111.095
H5 C2 H8 107.949 H5 C2 H9 107.949
H6 C3 H10 107.949 H6 C3 H11 107.949
H7 C4 H12 107.949 H7 C4 H13 107.949
H8 C2 H9 107.899 H10 C3 H11 107.899
H12 C4 H13 107.899
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.258      
2 C -0.543      
3 C -0.543      
4 C -0.543      
5 H 0.185      
6 H 0.185      
7 H 0.185      
8 H 0.222      
9 H 0.222      
10 H 0.222      
11 H 0.222      
12 H 0.222      
13 H 0.222      


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 -0.512 0.512
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.270 0.000 0.000
y 0.000 -26.270 0.000
z 0.000 0.000 -29.844
Traceless
 xyz
x 1.787 0.000 0.000
y 0.000 1.787 0.000
z 0.000 0.000 -3.574
Polar
3z2-r2-7.148
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 6.791 0.000 0.000
y 0.000 6.791 -0.000
z 0.000 -0.000 5.971


<r2> (average value of r2) Å2
<r2> 89.656
(<r2>)1/2 9.469