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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-173.920792
Energy at 298.15K-173.931537
HF Energy-173.282430
Nuclear repulsion energy139.128219
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=FULL/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 3174 2966 56.50      
2 A1 3037 2838 137.32      
3 A1 1565 1462 17.40      
4 A1 1533 1432 0.06      
5 A1 1251 1169 18.22      
6 A1 867 810 20.40      
7 A1 378 353 8.66      
8 A2 3226 3014 0.00      
9 A2 1554 1452 0.00      
10 A2 1093 1021 0.00      
11 A2 258 241 0.00      
12 E 3229 3018 39.65      
12 E 3229 3018 39.65      
13 E 3172 2964 24.02      
13 E 3172 2964 24.02      
14 E 3028 2830 40.56      
14 E 3028 2830 40.56      
15 E 1573 1470 5.04      
15 E 1573 1470 5.04      
16 E 1543 1442 8.94      
16 E 1543 1442 8.94      
17 E 1489 1391 2.20      
17 E 1489 1391 2.20      
18 E 1348 1260 14.71      
18 E 1348 1260 14.71      
19 E 1155 1079 10.31      
19 E 1155 1079 10.31      
20 E 1099 1027 15.89      
20 E 1099 1027 15.89      
21 E 433 405 0.03      
21 E 433 405 0.03      
22 E 291 272 0.57      
22 E 291 272 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 27327.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 25534.7 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=FULL/6-31G**
ABC
0.29338 0.29338 0.16703

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.396
C2 0.000 1.377 -0.065
C3 1.192 -0.688 -0.065
C4 -1.192 -0.688 -0.065
H5 0.000 1.458 -1.163
H6 1.263 -0.729 -1.163
H7 -1.263 -0.729 -1.163
H8 -0.882 1.888 0.314
H9 0.882 1.888 0.314
H10 2.076 -0.180 0.314
H11 1.194 -1.708 0.314
H12 -1.194 -1.708 0.314
H13 -2.076 -0.180 0.314
X14 0.000 0.000 1.396

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.45201.45201.45202.13482.13482.13482.08582.08582.08582.08582.08582.08581.0000
C21.45202.38452.38451.10082.68952.68951.08821.08822.62273.32973.32972.62272.0079
C31.45202.38452.38452.68951.10082.68953.32972.62271.08821.08822.62273.32972.0079
C41.45202.38452.38452.68952.68951.10082.62273.32973.32972.62271.08821.08822.0079
H52.13481.10082.68952.68952.52522.52521.77371.77373.02923.69223.69223.02922.9455
H62.13482.68951.10082.68952.52522.52523.69223.02921.77371.77373.02923.69222.9455
H72.13482.68952.68951.10082.52522.52523.02923.69223.69223.02921.77371.77372.9455
H82.08581.08823.32972.62271.77373.69223.02921.76483.60994.15283.60992.38802.3483
H92.08581.08822.62273.32971.77373.02923.69221.76482.38803.60994.15283.60992.3483
H102.08582.62271.08823.32973.02921.77373.69223.60992.38801.76483.60994.15282.3483
H112.08583.32971.08822.62273.69221.77373.02924.15283.60991.76482.38803.60992.3483
H122.08583.32972.62271.08823.69223.02921.77373.60994.15283.60992.38801.76482.3483
H132.08582.62273.32971.08823.02923.69221.77372.38803.60994.15283.60991.76482.3483
X141.00002.00792.00792.00792.94552.94552.94552.34832.34832.34832.34832.34832.3483

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.767 N1 C2 H8 109.556
N1 C2 H9 109.556 N1 C3 H6 112.767
N1 C3 H10 109.556 N1 C3 H11 109.556
N1 C4 H7 112.767 N1 C4 H12 109.556
N1 C4 H13 109.556 C2 N1 C3 110.390
C2 N1 C4 110.390 C2 N1 X14 108.536
C3 N1 C4 110.390 C3 N1 X14 108.536
C4 N1 X14 108.536 H5 C2 H8 108.247
H5 C2 H9 108.247 H6 C3 H10 108.247
H6 C3 H11 108.247 H7 C4 H12 108.247
H7 C4 H13 108.247 H8 C2 H9 108.362
H10 C3 H11 108.362 H12 C4 H13 108.362
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability