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

using model chemistry: M06-2X/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at M06-2X/cc-pVTZ
 hartrees
Energy at 0K-174.444491
Energy at 298.15K-174.455075
HF Energy-174.444491
Nuclear repulsion energy139.204676
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 M06-2X/cc-pVTZ
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 2943 36.55      
2 A1 2958 2825 155.44      
3 A1 1505 1437 28.13      
4 A1 1485 1419 0.42      
5 A1 1212 1158 25.26      
6 A1 866 827 22.59      
7 A1 368 352 7.69      
8 A2 3121 2981 0.00      
9 A2 1490 1423 0.00      
10 A2 1070 1022 0.00      
11 A2 214 204 0.00      
12 E 3124 2984 31.18      
12 E 3124 2984 31.45      
13 E 3078 2940 25.33      
13 E 3078 2940 25.93      
14 E 2951 2818 37.93      
14 E 2951 2818 37.88      
15 E 1515 1447 10.68      
15 E 1515 1447 10.74      
16 E 1484 1417 7.24      
16 E 1484 1417 7.27      
17 E 1440 1376 0.81      
17 E 1440 1376 0.79      
18 E 1324 1265 16.21      
18 E 1324 1265 16.26      
19 E 1123 1072 9.34      
19 E 1123 1072 9.15      
20 E 1079 1030 16.43      
20 E 1079 1030 16.45      
21 E 427 408 0.01      
21 E 427 408 0.01      
22 E 262 250 0.59      
22 E 262 250 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 26491.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 25302.0 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 M06-2X/cc-pVTZ
ABC
0.29387 0.29387 0.16705

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.386
C2 0.000 1.375 -0.062
C3 1.191 -0.687 -0.062
C4 -1.191 -0.687 -0.062
H5 0.000 1.458 -1.162
H6 1.263 -0.729 -1.162
H7 -1.263 -0.729 -1.162
H8 -0.884 1.887 0.318
H9 0.884 1.887 0.318
H10 2.076 -0.178 0.318
H11 1.192 -1.709 0.318
H12 -1.192 -1.709 0.318
H13 -2.076 -0.178 0.318

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44611.44611.44612.12682.12682.12682.08472.08472.08472.08472.08472.0847
C21.44612.38132.38131.10292.68902.68901.09011.09012.62013.32793.32792.6201
C31.44612.38132.38132.68901.10292.68903.32792.62011.09011.09012.62013.3279
C41.44612.38132.38132.68902.68901.10292.62013.32793.32792.62011.09011.0901
H52.12681.10292.68902.68902.52572.52571.77641.77643.02933.69353.69353.0293
H62.12682.68901.10292.68902.52572.52573.69353.02931.77641.77643.02933.6935
H72.12682.68902.68901.10292.52572.52573.02933.69353.69353.02931.77641.7764
H82.08471.09013.32792.62011.77643.69353.02931.76823.60894.15203.60892.3838
H92.08471.09012.62013.32791.77643.02933.69351.76822.38383.60894.15203.6089
H102.08472.62011.09013.32793.02931.77643.69353.60892.38381.76823.60894.1520
H112.08473.32791.09012.62013.69351.77643.02934.15203.60891.76822.38383.6089
H122.08473.32792.62011.09013.69353.02931.77643.60894.15203.60892.38381.7682
H132.08472.62013.32791.09013.02933.69351.77642.38383.60894.15203.60891.7682

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.398 N1 C2 H8 109.774
N1 C2 H9 109.774 N1 C3 H6 112.398
N1 C3 H10 109.774 N1 C3 H11 109.774
N1 C4 H7 112.398 N1 C4 H12 109.774
N1 C4 H13 109.774 C2 N1 C3 110.842
C2 N1 C4 110.842 C3 N1 C4 110.842
H5 C2 H8 108.199 H5 C2 H9 108.199
H6 C3 H10 108.199 H6 C3 H11 108.199
H7 C4 H12 108.199 H7 C4 H13 108.199
H8 C2 H9 108.396 H10 C3 H11 108.396
H12 C4 H13 108.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.168      
2 C -0.248      
3 C -0.248      
4 C -0.248      
5 H 0.078      
6 H 0.078      
7 H 0.078      
8 H 0.113      
9 H 0.113      
10 H 0.113      
11 H 0.113      
12 H 0.113      
13 H 0.113      


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 -0.555 0.555
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.399 0.000 0.000
y 0.000 -26.399 0.000
z 0.000 0.000 -29.979
Traceless
 xyz
x 1.790 0.000 0.000
y 0.000 1.790 0.000
z 0.000 0.000 -3.580
Polar
3z2-r2-7.160
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 7.284 0.000 0.000
y 0.000 7.268 0.007
z 0.000 0.007 6.348


<r2> (average value of r2) Å2
<r2> 89.584
(<r2>)1/2 9.465