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

using model chemistry: MP2/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 MP2/TZVP
 hartrees
Energy at 0K-173.976522
Energy at 298.15K-173.987243
HF Energy-173.327813
Nuclear repulsion energy139.149388
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 MP2/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 3126 2963 45.01      
2 A1 2980 2825 173.22      
3 A1 1526 1447 22.96      
4 A1 1510 1431 1.17      
5 A1 1242 1177 25.99      
6 A1 861 816 25.36      
7 A1 392 372 8.65      
8 A2 3176 3011 0.00      
9 A2 1513 1434 0.00      
10 A2 1090 1033 0.00      
11 A2 236 223 0.00      
12 E 3179 3014 38.35      
12 E 3179 3014 38.35      
13 E 3124 2961 26.84      
13 E 3124 2961 26.84      
14 E 2971 2816 42.19      
14 E 2971 2816 42.19      
15 E 1537 1457 7.85      
15 E 1537 1457 7.85      
16 E 1502 1424 7.81      
16 E 1502 1424 7.81      
17 E 1470 1393 0.68      
17 E 1470 1393 0.68      
18 E 1335 1265 14.97      
18 E 1335 1265 14.97      
19 E 1146 1086 8.57      
19 E 1146 1086 8.57      
20 E 1087 1031 17.04      
20 E 1087 1031 17.04      
21 E 426 404 0.00      
21 E 426 404 0.00      
22 E 289 274 0.57      
22 E 289 274 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 26892.7 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 25491.6 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 MP2/TZVP
ABC
0.29370 0.29370 0.16732

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.398
C2 0.000 1.375 -0.064
C3 1.191 -0.688 -0.064
C4 -1.191 -0.688 -0.064
H5 0.000 1.446 -1.166
H6 1.253 -0.723 -1.166
H7 -1.253 -0.723 -1.166
H8 -0.884 1.890 0.313
H9 0.884 1.890 0.313
H10 2.079 -0.180 0.313
H11 1.195 -1.711 0.313
H12 -1.195 -1.711 0.313
H13 -2.079 -0.180 0.313

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.45091.45091.45092.13002.13002.13002.08842.08842.08842.08842.08842.0884
C21.45092.38222.38221.10402.68072.68071.09011.09012.62333.33063.33062.6233
C31.45092.38222.38222.68071.10402.68073.33062.62331.09011.09012.62333.3306
C41.45092.38222.38222.68072.68071.10402.62333.33063.33062.62331.09011.0901
H52.13001.10402.68072.68072.50502.50501.77901.77903.02523.68513.68513.0252
H62.13002.68071.10402.68072.50502.50503.68513.02521.77901.77903.02523.6851
H72.13002.68072.68071.10402.50502.50503.02523.68513.68513.02521.77901.7790
H82.08841.09013.33062.62331.77903.68513.02521.76773.61424.15783.61422.3900
H92.08841.09012.62333.33061.77903.02523.68511.76772.39003.61424.15783.6142
H102.08842.62331.09013.33063.02521.77903.68513.61422.39001.76773.61424.1578
H112.08843.33061.09012.62333.68511.77903.02524.15783.61421.76772.39003.6142
H122.08843.33062.62331.09013.68513.02521.77903.61424.15783.61422.39001.7677
H132.08842.62333.33061.09013.02523.68511.77902.39003.61424.15783.61421.7677

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.250 N1 C2 H8 109.729
N1 C2 H9 109.729 N1 C3 H6 112.250
N1 C3 H10 109.729 N1 C3 H11 109.729
N1 C4 H7 112.250 N1 C4 H12 109.729
N1 C4 H13 109.729 C2 N1 C3 110.359
C2 N1 C4 110.359 C3 N1 C4 110.359
H5 C2 H8 108.344 H5 C2 H9 108.344
H6 C3 H10 108.344 H6 C3 H11 108.344
H7 C4 H12 108.344 H7 C4 H13 108.344
H8 C2 H9 108.349 H10 C3 H11 108.349
H12 C4 H13 108.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability