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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-173.901365
Energy at 298.15K-173.912099
HF Energy-173.282327
Nuclear repulsion energy138.977186
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 MP2/6-31G**
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 3171 2969 56.46      
2 A1 3034 2842 138.27      
3 A1 1562 1463 16.91      
4 A1 1530 1433 0.07      
5 A1 1249 1169 18.38      
6 A1 865 810 20.28      
7 A1 378 354 8.60      
8 A2 3222 3017 0.00      
9 A2 1551 1453 0.00      
10 A2 1091 1021 0.00      
11 A2 256 240 0.00      
12 E 3226 3021 40.16      
12 E 3226 3021 40.16      
13 E 3169 2968 24.34      
13 E 3169 2968 24.34      
14 E 3026 2833 40.35      
14 E 3026 2833 40.35      
15 E 1571 1471 4.88      
15 E 1571 1471 4.88      
16 E 1540 1442 8.84      
16 E 1540 1442 8.84      
17 E 1485 1391 2.36      
17 E 1485 1391 2.36      
18 E 1346 1260 14.72      
18 E 1346 1260 14.72      
19 E 1153 1079 10.44      
19 E 1153 1079 10.44      
20 E 1096 1027 15.82      
20 E 1096 1027 15.82      
21 E 432 405 0.03      
21 E 432 405 0.03      
22 E 289 271 0.57      
22 E 289 271 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 27286.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 25554.0 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 MP2/6-31G**
ABC
0.29274 0.29274 0.16668

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.397
C2 0.000 1.378 -0.065
C3 1.194 -0.689 -0.065
C4 -1.194 -0.689 -0.065
H5 0.000 1.459 -1.164
H6 1.264 -0.730 -1.164
H7 -1.264 -0.730 -1.164
H8 -0.883 1.890 0.315
H9 0.883 1.890 0.315
H10 2.078 -0.180 0.315
H11 1.195 -1.710 0.315
H12 -1.195 -1.710 0.315
H13 -2.078 -0.180 0.315
X14 0.000 0.000 1.397

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.45381.45381.45382.13722.13722.13722.08772.08772.08772.08772.08772.08771.0000
C21.45382.38722.38721.10192.69222.69221.08931.08932.62523.33313.33312.62522.0096
C31.45382.38722.38722.69221.10192.69223.33312.62521.08931.08932.62523.33312.0096
C41.45382.38722.38722.69222.69221.10192.62523.33313.33312.62521.08931.08932.0096
H52.13721.10192.69222.69222.52772.52771.77571.77573.03223.69593.69593.03222.9480
H62.13722.69221.10192.69222.52772.52773.69593.03221.77571.77573.03223.69592.9480
H72.13722.69222.69221.10192.52772.52773.03223.69593.69593.03221.77571.77572.9480
H82.08771.08933.33312.62521.77573.69593.03221.76683.61334.15673.61332.38992.3502
H92.08771.08932.62523.33311.77573.03223.69591.76682.38993.61334.15673.61332.3502
H102.08772.62521.08933.33313.03221.77573.69593.61332.38991.76683.61334.15672.3502
H112.08773.33311.08932.62523.69591.77573.03224.15673.61331.76682.38993.61332.3502
H122.08773.33312.62521.08933.69593.03221.77573.61334.15673.61332.38991.76682.3502
H132.08772.62523.33311.08933.03223.69591.77572.38993.61334.15673.61331.76682.3502
X141.00002.00962.00962.00962.94802.94802.94802.35022.35022.35022.35022.35022.3502

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.773 N1 C2 H8 109.526
N1 C2 H9 109.526 N1 C3 H6 112.772
N1 C3 H10 109.526 N1 C3 H11 109.526
N1 C4 H7 112.772 N1 C4 H12 109.526
N1 C4 H13 109.526 C2 N1 C3 110.376
C2 N1 C4 110.376 C2 N1 X14 108.551
C3 N1 C4 110.376 C3 N1 X14 108.551
C4 N1 X14 108.551 H5 C2 H8 108.267
H5 C2 H9 108.267 H6 C3 H10 108.267
H6 C3 H11 108.267 H7 C4 H12 108.267
H7 C4 H13 108.267 H8 C2 H9 108.378
H10 C3 H11 108.378 H12 C4 H13 108.378
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability