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

using model chemistry: MP2/Sadlej_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 MP2/Sadlej_pVTZ
 hartrees
Energy at 0K-173.945286
Energy at 298.15K-173.956090
HF Energy-173.308439
Nuclear repulsion energy138.612005
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/Sadlej_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 3092 2975 41.29      
2 A1 2945 2833 164.85      
3 A1 1496 1440 24.25      
4 A1 1470 1414 1.43      
5 A1 1203 1157 25.11      
6 A1 857 825 23.85      
7 A1 394 379 8.01      
8 A2 3145 3026 0.00      
9 A2 1478 1422 0.00      
10 A2 1055 1015 0.00      
11 A2 274 263 0.00      
12 E 3148 3029 33.11      
12 E 3148 3029 33.11      
13 E 3091 2974 24.75      
13 E 3091 2974 24.75      
14 E 2938 2826 42.72      
14 E 2938 2826 42.72      
15 E 1503 1447 8.83      
15 E 1503 1447 8.83      
16 E 1475 1419 7.05      
16 E 1475 1419 7.05      
17 E 1425 1371 0.94      
17 E 1425 1371 0.94      
18 E 1304 1255 16.18      
18 E 1304 1255 16.18      
19 E 1113 1071 9.26      
19 E 1113 1071 9.26      
20 E 1069 1029 12.56      
20 E 1069 1029 12.56      
21 E 426 410 0.02      
21 E 426 410 0.02      
22 E 309 297 0.35      
22 E 309 297 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 26505.2 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 25500.7 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/Sadlej_pVTZ
ABC
0.29227 0.29227 0.16736

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.417
C2 0.000 1.373 -0.066
C3 1.189 -0.687 -0.066
C4 -1.189 -0.687 -0.066
H5 0.000 1.425 -1.181
H6 1.234 -0.712 -1.181
H7 -1.234 -0.712 -1.181
H8 -0.894 1.901 0.302
H9 0.894 1.901 0.302
H10 2.094 -0.177 0.302
H11 1.200 -1.725 0.302
H12 -1.200 -1.725 0.302
H13 -2.094 -0.177 0.302

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.45591.45591.45592.14122.14122.14122.10422.10422.10422.10422.10422.1042
C21.45592.37872.37871.11632.66762.66761.10141.10142.63083.34263.34262.6308
C31.45592.37872.37872.66761.11632.66763.34262.63081.10141.10142.63083.3426
C41.45592.37872.37872.66762.66761.11632.63083.34263.34262.63081.10141.1014
H52.14121.11632.66762.66762.46772.46771.79601.79603.02443.68213.68213.0244
H62.14122.66761.11632.66762.46772.46773.68213.02441.79601.79603.02443.6821
H72.14122.66762.66761.11632.46772.46773.02443.68213.68213.02441.79601.7960
H82.10421.10143.34262.63081.79603.68213.02441.78763.63914.18723.63912.3995
H92.10421.10142.63083.34261.79603.02443.68211.78762.39953.63914.18723.6391
H102.10422.63081.10143.34263.02441.79603.68213.63912.39951.78763.63914.1872
H112.10423.34261.10142.63083.68211.79603.02444.18723.63911.78762.39953.6391
H122.10423.34262.63081.10143.68213.02441.79603.63914.18723.63912.39951.7876
H132.10422.63083.34261.10143.02443.68211.79602.39953.63914.18723.63911.7876

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.027 N1 C2 H8 109.962
N1 C2 H9 109.962 N1 C3 H6 112.027
N1 C3 H10 109.962 N1 C3 H11 109.962
N1 C4 H7 112.027 N1 C4 H12 109.962
N1 C4 H13 109.962 C2 N1 C3 109.555
C2 N1 C4 109.555 C3 N1 C4 109.555
H5 C2 H8 108.154 H5 C2 H9 108.154
H6 C3 H10 108.154 H6 C3 H11 108.154
H7 C4 H12 108.154 H7 C4 H13 108.154
H8 C2 H9 108.488 H10 C3 H11 108.488
H12 C4 H13 108.488
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability