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

using model chemistry: B1B95/CEP-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 B1B95/CEP-31G*
 hartrees
Energy at 0K-32.186024
Energy at 298.15K-32.196608
Nuclear repulsion energy81.166062
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/CEP-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 3098 2966 63.37      
2 A1 2968 2841 211.73      
3 A1 1496 1432 25.63      
4 A1 1481 1418 0.84      
5 A1 1198 1147 8.59      
6 A1 870 833 21.70      
7 A1 349 334 9.65      
8 A2 3141 3007 0.00      
9 A2 1478 1415 0.00      
10 A2 1052 1007 0.00      
11 A2 261 250 0.00      
12 E 3146 3012 58.16      
12 E 3146 3012 58.22      
13 E 3095 2962 43.61      
13 E 3095 2962 43.49      
14 E 2958 2832 59.39      
14 E 2958 2832 59.30      
15 E 1503 1439 13.13      
15 E 1503 1439 13.09      
16 E 1474 1411 9.78      
16 E 1474 1411 9.75      
17 E 1440 1379 0.17      
17 E 1440 1379 0.17      
18 E 1315 1259 12.90      
18 E 1315 1259 12.94      
19 E 1116 1068 12.07      
19 E 1116 1068 12.08      
20 E 1076 1030 16.21      
20 E 1076 1030 16.20      
21 E 415 397 0.13      
21 E 415 397 0.13      
22 E 277 266 0.34      
22 E 277 266 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 26511.5 cm-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 25376.8 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/CEP-31G*
ABC
0.28961 0.28961 0.16488

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.396
C2 0.000 1.383 -0.064
C3 1.198 -0.692 -0.064
C4 -1.198 -0.692 -0.064
H5 0.000 1.476 -1.175
H6 1.278 -0.738 -1.175
H7 -1.278 -0.738 -1.175
H8 -0.891 1.907 0.318
H9 0.891 1.907 0.318
H10 2.097 -0.182 0.318
H11 1.206 -1.725 0.318
H12 -1.206 -1.725 0.318
H13 -2.097 -0.182 0.318

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.45751.45751.45752.15572.15572.15572.10652.10652.10652.10652.10652.1065
C21.45752.39552.39551.11522.71432.71431.10231.10232.64453.35603.35602.6445
C31.45752.39552.39552.71431.11522.71433.35602.64451.10231.10232.64453.3560
C41.45752.39552.39552.71432.71431.11522.64453.35603.35602.64451.10231.1023
H52.15571.11522.71432.71432.55642.55641.79201.79203.06233.73283.73283.0623
H62.15572.71431.11522.71432.55642.55643.73283.06231.79201.79203.06233.7328
H72.15572.71432.71431.11522.55642.55643.06233.73283.73283.06231.79201.7920
H82.10651.10233.35602.64451.79203.73283.06231.78253.64624.19453.64622.4121
H92.10651.10232.64453.35601.79203.06233.73281.78252.41213.64624.19453.6462
H102.10652.64451.10233.35603.06231.79203.73283.64622.41211.78253.64624.1945
H112.10653.35601.10232.64453.73281.79203.06234.19453.64621.78252.41213.6462
H122.10653.35602.64451.10233.73283.06231.79203.64624.19453.64622.41211.7825
H132.10652.64453.35601.10233.06233.73281.79202.41213.64624.19453.64621.7825

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.174 N1 C2 H8 109.983
N1 C2 H9 109.983 N1 C3 H6 113.174
N1 C3 H10 109.983 N1 C3 H11 109.983
N1 C4 H7 113.174 N1 C4 H12 109.983
N1 C4 H13 109.983 C2 N1 C3 110.527
C2 N1 C4 110.527 C3 N1 C4 110.527
H5 C2 H8 107.819 H5 C2 H9 107.819
H6 C3 H10 107.819 H6 C3 H11 107.819
H7 C4 H12 107.819 H7 C4 H13 107.819
H8 C2 H9 107.895 H10 C3 H11 107.895
H12 C4 H13 107.895
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.016      
2 C -0.481      
3 C -0.481      
4 C -0.481      
5 H 0.116      
6 H 0.116      
7 H 0.116      
8 H 0.179      
9 H 0.179      
10 H 0.179      
11 H 0.179      
12 H 0.179      
13 H 0.179      


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 -0.913 0.913
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.535 0.000 0.000
y 0.000 -25.535 0.000
z 0.000 0.000 -28.901
Traceless
 xyz
x 1.683 0.000 0.000
y 0.000 1.683 0.000
z 0.000 0.000 -3.366
Polar
3z2-r2-6.732
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 5.947 0.000 0.000
y 0.000 5.947 -0.000
z 0.000 -0.000 5.089


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