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

using model chemistry: MP2=FULL/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=FULL/Sadlej_pVTZ
 hartrees
Energy at 0K-174.007366
Energy at 298.15K-174.018183
HF Energy-173.308640
Nuclear repulsion energy138.767307
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/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 3096 3096 41.13      
2 A1 2949 2949 164.51      
3 A1 1499 1499 24.72      
4 A1 1473 1473 1.43      
5 A1 1204 1204 25.13      
6 A1 860 860 24.03      
7 A1 395 395 8.08      
8 A2 3150 3150 0.00      
9 A2 1480 1480 0.00      
10 A2 1056 1056 0.00      
11 A2 276 276 0.00      
12 E 3153 3153 32.69      
12 E 3153 3153 32.69      
13 E 3096 3096 24.53      
13 E 3096 3096 24.53      
14 E 2942 2942 42.77      
14 E 2942 2942 42.77      
15 E 1506 1506 9.03      
15 E 1506 1506 9.03      
16 E 1477 1477 7.11      
16 E 1477 1477 7.11      
17 E 1428 1428 0.90      
17 E 1428 1428 0.90      
18 E 1307 1307 16.33      
18 E 1307 1307 16.33      
19 E 1114 1114 9.36      
19 E 1114 1114 9.36      
20 E 1072 1072 12.25      
20 E 1072 1072 12.25      
21 E 427 427 0.02      
21 E 427 427 0.02      
22 E 311 311 0.35      
22 E 311 311 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 26550.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 26550.4 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/Sadlej_pVTZ
ABC
0.29295 0.29295 0.16774

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.372 -0.066
C3 1.188 -0.686 -0.066
C4 -1.188 -0.686 -0.066
H5 0.000 1.423 -1.180
H6 1.232 -0.711 -1.180
H7 -1.232 -0.711 -1.180
H8 -0.893 1.900 0.301
H9 0.893 1.900 0.301
H10 2.092 -0.176 0.301
H11 1.199 -1.723 0.301
H12 -1.199 -1.723 0.301
H13 -2.092 -0.176 0.301

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.45401.45401.45402.13852.13852.13852.10222.10222.10222.10222.10222.1022
C21.45402.37582.37581.11542.66432.66431.10051.10052.62803.33913.33912.6280
C31.45402.37582.37582.66431.11542.66433.33912.62801.10051.10052.62803.3391
C41.45402.37582.37582.66432.66431.11542.62803.33913.33912.62801.10051.1005
H52.13851.11542.66432.66432.46422.46421.79431.79433.02113.67803.67803.0211
H62.13852.66431.11542.66432.46422.46423.67803.02111.79431.79433.02113.6780
H72.13852.66432.66431.11542.46422.46423.02113.67803.67803.02111.79431.7943
H82.10221.10053.33912.62801.79433.67803.02111.78603.63574.18333.63572.3973
H92.10221.10052.62803.33911.79433.02113.67801.78602.39733.63574.18333.6357
H102.10222.62801.10053.33913.02111.79433.67803.63572.39731.78603.63574.1833
H112.10223.33911.10052.62803.67801.79433.02114.18333.63571.78602.39733.6357
H122.10223.33912.62801.10053.67803.02111.79433.63574.18333.63572.39731.7860
H132.10222.62803.33911.10053.02113.67801.79432.39733.63574.18333.63571.7860

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 111.998 N1 C2 H8 109.992
N1 C2 H9 109.992 N1 C3 H6 111.998
N1 C3 H10 109.992 N1 C3 H11 109.992
N1 C4 H7 111.998 N1 C4 H12 109.992
N1 C4 H13 109.992 C2 N1 C3 109.566
C2 N1 C4 109.566 C3 N1 C4 109.566
H5 C2 H8 108.140 H5 C2 H9 108.140
H6 C3 H10 108.140 H6 C3 H11 108.140
H7 C4 H12 108.140 H7 C4 H13 108.140
H8 C2 H9 108.483 H10 C3 H11 108.484
H12 C4 H13 108.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability