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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-173.867309
Energy at 298.15K-173.878033
HF Energy-173.268211
Nuclear repulsion energy138.575343
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3141 2949 49.63      
2 A1 3016 2830 136.15      
3 A1 1565 1469 20.45      
4 A1 1539 1444 0.05      
5 A1 1254 1177 16.36      
6 A1 870 817 19.68      
7 A1 383 359 9.91      
8 A2 3183 2987 0.00      
9 A2 1551 1456 0.00      
10 A2 1095 1027 0.00      
11 A2 254 239 0.00      
12 E 3187 2991 41.88      
12 E 3187 2991 41.88      
13 E 3138 2945 26.27      
13 E 3138 2945 26.27      
14 E 3006 2821 33.26      
14 E 3006 2821 33.26      
15 E 1571 1474 7.17      
15 E 1571 1474 7.17      
16 E 1543 1448 8.41      
16 E 1543 1448 8.41      
17 E 1497 1405 0.60      
17 E 1497 1405 0.60      
18 E 1357 1274 13.09      
18 E 1357 1274 13.09      
19 E 1155 1084 10.28      
19 E 1155 1084 10.28      
20 E 1098 1031 16.11      
20 E 1098 1031 16.11      
21 E 438 412 0.07      
21 E 438 412 0.07      
22 E 284 267 0.58      
22 E 284 267 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 27199.2 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 25529.2 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 MP3/6-31G*
ABC
0.29110 0.29110 0.16559

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.392
C2 0.000 1.383 -0.065
C3 1.197 -0.691 -0.065
C4 -1.197 -0.691 -0.065
H5 0.000 1.470 -1.167
H6 1.273 -0.735 -1.167
H7 -1.273 -0.735 -1.167
H8 -0.887 1.894 0.321
H9 0.887 1.894 0.321
H10 2.084 -0.179 0.321
H11 1.197 -1.715 0.321
H12 -1.197 -1.715 0.321
H13 -2.084 -0.179 0.321

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.45631.45631.45632.14312.14312.14312.09292.09292.09292.09292.09292.0929
C21.45632.39472.39471.10582.70542.70541.09401.09402.63283.34333.34332.6328
C31.45632.39472.39472.70541.10582.70543.34332.63281.09401.09402.63283.3433
C41.45632.39472.39472.70542.70541.10582.63283.34333.34332.63281.09401.0940
H52.14311.10582.70542.70542.54562.54561.78351.78353.04583.71363.71363.0458
H62.14312.70541.10582.70542.54562.54563.71363.04581.78351.78353.04583.7136
H72.14312.70542.70541.10582.54562.54563.04583.71363.71363.04581.78351.7835
H82.09291.09403.34332.63281.78353.71363.04581.77313.62284.16793.62282.3948
H92.09291.09402.63283.34331.78353.04583.71361.77312.39483.62284.16793.6228
H102.09292.63281.09403.34333.04581.78353.71363.62282.39481.77313.62284.1679
H112.09293.34331.09402.63283.71361.78353.04584.16793.62281.77312.39483.6228
H122.09293.34332.63281.09403.71363.04581.78353.62284.16793.62282.39481.7731
H132.09292.63283.34331.09403.04583.71361.78352.39483.62284.16793.62281.7731

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.824 N1 C2 H8 109.481
N1 C2 H9 109.481 N1 C3 H6 112.824
N1 C3 H10 109.481 N1 C3 H11 109.481
N1 C4 H7 112.824 N1 C4 H12 109.481
N1 C4 H13 109.481 C2 N1 C3 110.612
C2 N1 C4 110.612 C3 N1 C4 110.611
H5 C2 H8 108.338 H5 C2 H9 108.338
H6 C3 H10 108.338 H6 C3 H11 108.338
H7 C4 H12 108.338 H7 C4 H13 108.338
H8 C2 H9 108.270 H10 C3 H11 108.270
H12 C4 H13 108.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability