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

using model chemistry: HF/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/TZVP
 hartrees
Energy at 0K-173.328575
Energy at 298.15K-173.339420
HF Energy-173.328575
Nuclear repulsion energy139.342439
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 HF/TZVP
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 3207 2914 55.21      
2 A1 3085 2803 216.59      
3 A1 1627 1478 19.88      
4 A1 1616 1468 0.88      
5 A1 1322 1201 27.07      
6 A1 894 812 21.53      
7 A1 388 352 11.39      
8 A2 3234 2939 0.00      
9 A2 1614 1466 0.00      
10 A2 1161 1055 0.00      
11 A2 248 225 0.00      
12 E 3243 2946 72.54      
12 E 3243 2946 72.54      
13 E 3198 2906 43.20      
13 E 3198 2906 43.20      
14 E 3069 2789 39.55      
14 E 3069 2789 39.55      
15 E 1635 1485 9.54      
15 E 1635 1485 9.54      
16 E 1606 1459 6.20      
16 E 1606 1459 6.20      
17 E 1570 1427 3.87      
17 E 1570 1427 3.87      
18 E 1430 1299 18.70      
18 E 1430 1299 18.70      
19 E 1214 1103 9.28      
19 E 1214 1103 9.28      
20 E 1140 1036 24.89      
20 E 1140 1036 24.89      
21 E 454 412 0.01      
21 E 454 412 0.01      
22 E 281 256 0.58      
22 E 281 256 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 28035.5 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 25473.1 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 HF/TZVP
ABC
0.29363 0.29363 0.16579

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.361
C2 0.000 1.382 -0.059
C3 1.197 -0.691 -0.059
C4 -1.197 -0.691 -0.059
H5 0.000 1.494 -1.149
H6 1.294 -0.747 -1.149
H7 -1.294 -0.747 -1.149
H8 -0.876 1.887 0.330
H9 0.876 1.887 0.330
H10 2.072 -0.185 0.330
H11 1.196 -1.702 0.330
H12 -1.196 -1.702 0.330
H13 -2.072 -0.185 0.330

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44471.44471.44472.12442.12442.12442.08032.08032.08032.08032.08032.0803
C21.44472.39392.39391.09512.71942.71941.08341.08342.62663.33073.33072.6266
C31.44472.39392.39392.71941.09512.71943.33072.62661.08341.08342.62663.3307
C41.44472.39392.39392.71942.71941.09512.62663.33073.33072.62661.08341.0834
H52.12441.09512.71942.71942.58812.58811.76331.76333.04943.71943.71943.0494
H62.12442.71941.09512.71942.58812.58813.71943.04941.76331.76333.04943.7194
H72.12442.71942.71941.09512.58812.58813.04943.71943.71943.04941.76331.7633
H82.08031.08343.33072.62661.76333.71943.04941.75213.60274.14373.60272.3916
H92.08031.08342.62663.33071.76333.04943.71941.75212.39163.60274.14373.6027
H102.08032.62661.08343.33073.04941.76333.71943.60272.39161.75213.60274.1437
H112.08033.33071.08342.62663.71941.76333.04944.14373.60271.75212.39163.6027
H122.08033.33072.62661.08343.71943.04941.76333.60274.14373.60272.39161.7521
H132.08032.62663.33071.08343.04943.71941.76332.39163.60274.14373.60271.7521

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.807 N1 C2 H8 109.918
N1 C2 H9 109.918 N1 C3 H6 112.807
N1 C3 H10 109.918 N1 C3 H11 109.918
N1 C4 H7 112.807 N1 C4 H12 109.918
N1 C4 H13 109.918 C2 N1 C3 111.889
C2 N1 C4 111.889 C3 N1 C4 111.889
H5 C2 H8 108.070 H5 C2 H9 108.070
H6 C3 H10 108.070 H6 C3 H11 108.070
H7 C4 H12 108.070 H7 C4 H13 108.070
H8 C2 H9 107.914 H10 C3 H11 107.914
H12 C4 H13 107.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.198      
2 C -0.163      
3 C -0.163      
4 C -0.163      
5 H 0.055      
6 H 0.055      
7 H 0.055      
8 H 0.087      
9 H 0.087      
10 H 0.087      
11 H 0.087      
12 H 0.087      
13 H 0.087      


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 -0.713 0.713
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.343 0.000 0.000
y 0.000 -26.343 0.000
z 0.000 0.000 -29.834
Traceless
 xyz
x 1.746 0.000 0.000
y 0.000 1.746 0.000
z 0.000 0.000 -3.491
Polar
3z2-r2-6.983
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 6.612 0.000 0.000
y 0.000 6.612 0.000
z 0.000 0.000 5.906


<r2> (average value of r2) Å2
<r2> 89.814
(<r2>)1/2 9.477