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

using model chemistry: M06-2X/6-31G*

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/6-31G*
 hartrees
Energy at 0K-174.375167
Energy at 298.15K-174.385769
HF Energy-174.375167
Nuclear repulsion energy138.937275
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/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 A1 3112 2947 45.76      
2 A1 2989 2830 150.86      
3 A1 1533 1452 23.84      
4 A1 1510 1430 0.04      
5 A1 1225 1160 20.43      
6 A1 874 828 21.87      
7 A1 370 350 8.17      
8 A2 3155 2988 0.00      
9 A2 1516 1436 0.00      
10 A2 1078 1021 0.00      
11 A2 231 219 0.00      
12 E 3158 2991 37.62      
12 E 3158 2991 37.74      
13 E 3109 2944 27.65      
13 E 3109 2944 27.19      
14 E 2979 2821 38.08      
14 E 2979 2821 38.04      
15 E 1540 1459 8.03      
15 E 1540 1459 8.10      
16 E 1510 1430 9.42      
16 E 1510 1430 9.46      
17 E 1464 1386 1.48      
17 E 1464 1386 1.52      
18 E 1339 1268 17.57      
18 E 1339 1268 17.50      
19 E 1134 1074 10.77      
19 E 1134 1074 10.57      
20 E 1089 1032 15.60      
20 E 1089 1032 15.76      
21 E 431 408 0.03      
21 E 431 408 0.03      
22 E 267 253 0.71      
22 E 267 253 0.71      

Unscaled Zero Point Vibrational Energy (zpe) 26817.4 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 25396.1 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/6-31G*
ABC
0.29292 0.29292 0.16662

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.390
C2 0.000 1.377 -0.063
C3 1.193 -0.689 -0.063
C4 -1.193 -0.689 -0.063
H5 0.000 1.463 -1.167
H6 1.267 -0.732 -1.167
H7 -1.267 -0.732 -1.167
H8 -0.887 1.892 0.319
H9 0.887 1.892 0.319
H10 2.082 -0.178 0.319
H11 1.195 -1.714 0.319
H12 -1.195 -1.714 0.319
H13 -2.082 -0.178 0.319

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44991.44991.44992.13642.13642.13642.09082.09082.09082.09082.09082.0908
C21.44992.38572.38571.10742.69662.69661.09431.09432.62703.33643.33642.6270
C31.44992.38572.38572.69661.10742.69663.33642.62701.09431.09432.62703.3364
C41.44992.38572.38572.69662.69661.10742.62703.33643.33642.62701.09431.0943
H52.13641.10742.69662.69662.53402.53401.78321.78323.03943.70563.70563.0394
H62.13642.69661.10742.69662.53402.53403.70563.03941.78321.78323.03943.7056
H72.13642.69662.69661.10742.53402.53403.03943.70563.70563.03941.78321.7832
H82.09081.09433.33642.62701.78323.70563.03941.77343.61944.16413.61942.3907
H92.09081.09432.62703.33641.78323.03943.70561.77342.39073.61944.16413.6194
H102.09082.62701.09433.33643.03941.78323.70563.61942.39071.77343.61944.1641
H112.09083.33641.09432.62703.70561.78323.03944.16413.61941.77342.39073.6194
H122.09083.33642.62701.09433.70563.03941.78323.61944.16413.61942.39071.7734
H132.09082.62703.33641.09433.03943.70561.78322.39073.61944.16413.61941.7734

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.631 N1 C2 H8 109.744
N1 C2 H9 109.744 N1 C3 H6 112.631
N1 C3 H10 109.744 N1 C3 H11 109.744
N1 C4 H7 112.631 N1 C4 H12 109.744
N1 C4 H13 109.744 C2 N1 C3 110.715
C2 N1 C4 110.715 C3 N1 C4 110.715
H5 C2 H8 108.179 H5 C2 H9 108.179
H6 C3 H10 108.179 H6 C3 H11 108.179
H7 C4 H12 108.179 H7 C4 H13 108.179
H8 C2 H9 108.250 H10 C3 H11 108.250
H12 C4 H13 108.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.407      
2 C -0.319      
3 C -0.319      
4 C -0.319      
5 H 0.126      
6 H 0.126      
7 H 0.126      
8 H 0.164      
9 H 0.164      
10 H 0.164      
11 H 0.164      
12 H 0.164      
13 H 0.164      


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 -0.664 0.664
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.010 0.000 0.000
y 0.000 -26.010 0.000
z 0.000 0.000 -29.638
Traceless
 xyz
x 1.814 0.000 0.000
y 0.000 1.814 0.000
z 0.000 0.000 -3.628
Polar
3z2-r2-7.255
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 6.314 0.000 0.000
y 0.000 6.297 0.005
z 0.000 0.005 5.375


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000