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

using model chemistry: B97D3/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 B97D3/cc-pVTZ
 hartrees
Energy at 0K-174.429684
Energy at 298.15K-174.440216
HF Energy-174.429684
Nuclear repulsion energy138.309260
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 B97D3/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 3004 2962 45.09      
2 A1 2851 2811 232.05      
3 A1 1471 1450 22.84      
4 A1 1452 1431 0.00      
5 A1 1179 1162 22.14      
6 A1 810 799 22.11      
7 A1 350 346 8.04      
8 A2 3044 3002 0.00      
9 A2 1459 1438 0.00      
10 A2 1047 1032 0.00      
11 A2 247 244 0.00      
12 E 3049 3006 52.36      
12 E 3049 3006 52.36      
13 E 3000 2958 39.58      
13 E 3000 2958 39.57      
14 E 2833 2794 59.37      
14 E 2833 2794 59.37      
15 E 1482 1461 6.98      
15 E 1482 1461 6.98      
16 E 1450 1430 8.89      
16 E 1450 1430 8.90      
17 E 1408 1389 1.73      
17 E 1408 1389 1.73      
18 E 1272 1255 12.62      
18 E 1272 1255 12.62      
19 E 1095 1080 8.13      
19 E 1095 1080 8.13      
20 E 1032 1018 23.95      
20 E 1032 1018 23.96      
21 E 414 408 0.00      
21 E 414 408 0.00      
22 E 264 261 0.68      
22 E 264 261 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 25756.1 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 25395.6 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 B97D3/cc-pVTZ
ABC
0.28979 0.28979 0.16417

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.376
C2 0.000 1.388 -0.061
C3 1.202 -0.694 -0.061
C4 -1.202 -0.694 -0.061
H5 0.000 1.494 -1.166
H6 1.294 -0.747 -1.166
H7 -1.294 -0.747 -1.166
H8 -0.887 1.898 0.327
H9 0.887 1.898 0.327
H10 2.088 -0.181 0.327
H11 1.200 -1.718 0.327
H12 -1.200 -1.718 0.327
H13 -2.088 -0.181 0.327

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.45531.45531.45532.14682.14682.14682.09622.09622.09622.09622.09622.0962
C21.45532.40452.40451.11012.73012.73011.09481.09482.64043.35253.35252.6404
C31.45532.40452.40452.73011.11012.73013.35252.64031.09481.09482.64033.3525
C41.45532.40452.40452.73012.73011.11012.64033.35253.35252.64031.09481.0948
H52.14681.11012.73012.73012.58742.58741.78361.78363.06483.73973.73973.0648
H62.14682.73011.11012.73012.58742.58743.73973.06481.78361.78363.06483.7397
H72.14682.73012.73011.11012.58742.58743.06483.73973.73973.06481.78361.7836
H82.09621.09483.35252.64031.78363.73973.06481.77483.62984.17573.62982.4009
H92.09621.09482.64033.35251.78363.06483.73971.77482.40093.62984.17573.6298
H102.09622.64041.09483.35253.06481.78363.73973.62982.40091.77483.62984.1757
H112.09623.35251.09482.64033.73971.78363.06484.17573.62981.77482.40093.6298
H122.09623.35252.64031.09483.73973.06481.78363.62984.17573.62982.40091.7748
H132.09622.64043.35251.09483.06483.73971.78362.40093.62984.17573.62981.7748

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.982 N1 C2 H8 109.776
N1 C2 H9 109.776 N1 C3 H6 112.982
N1 C3 H10 109.776 N1 C3 H11 109.776
N1 C4 H7 112.982 N1 C4 H12 109.776
N1 C4 H13 109.776 C2 N1 C3 111.478
C2 N1 C4 111.478 C3 N1 C4 111.478
H5 C2 H8 107.969 H5 C2 H9 107.969
H6 C3 H10 107.969 H6 C3 H11 107.969
H7 C4 H12 107.969 H7 C4 H13 107.969
H8 C2 H9 108.237 H10 C3 H11 108.237
H12 C4 H13 108.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.117      
2 C -0.154      
3 C -0.154      
4 C -0.154      
5 H 0.035      
6 H 0.035      
7 H 0.035      
8 H 0.079      
9 H 0.079      
10 H 0.079      
11 H 0.079      
12 H 0.079      
13 H 0.079      


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 -0.385 0.385
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.517 0.000 0.000
y 0.000 -26.517 0.000
z 0.000 0.000 -29.912
Traceless
 xyz
x 1.697 0.000 0.000
y 0.000 1.697 0.000
z 0.000 0.000 -3.394
Polar
3z2-r2-6.789
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 7.731 0.000 0.000
y 0.000 7.732 -0.000
z 0.000 -0.000 6.736


<r2> (average value of r2) Å2
<r2> 90.780
(<r2>)1/2 9.528