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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-173.969523
Energy at 298.15K-173.980266
HF Energy-173.302252
Nuclear repulsion energy139.012527
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/6-311G*
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 3125 2960 54.09      
2 A1 2982 2825 166.13      
3 A1 1545 1463 32.35      
4 A1 1520 1440 1.24      
5 A1 1235 1170 21.03      
6 A1 868 822 24.93      
7 A1 391 371 9.13      
8 A2 3175 3007 0.00      
9 A2 1526 1445 0.00      
10 A2 1085 1028 0.00      
11 A2 244 231 0.00      
12 E 3178 3010 39.08      
12 E 3178 3010 39.08      
13 E 3123 2958 26.13      
13 E 3123 2958 26.13      
14 E 2973 2816 43.06      
14 E 2973 2816 43.06      
15 E 1549 1467 11.28      
15 E 1549 1467 11.28      
16 E 1521 1441 8.87      
16 E 1521 1441 8.87      
17 E 1480 1402 0.02      
17 E 1480 1402 0.02      
18 E 1334 1264 11.99      
18 E 1334 1264 11.99      
19 E 1145 1084 8.09      
19 E 1145 1084 8.09      
20 E 1090 1033 18.17      
20 E 1090 1033 18.17      
21 E 435 412 0.02      
21 E 435 412 0.02      
22 E 293 277 0.71      
22 E 293 277 0.71      

Unscaled Zero Point Vibrational Energy (zpe) 26969.6 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 25542.9 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/6-311G*
ABC
0.29323 0.29323 0.16727

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.403
C2 0.000 1.375 -0.066
C3 1.191 -0.687 -0.066
C4 -1.191 -0.687 -0.066
H5 0.000 1.448 -1.169
H6 1.254 -0.724 -1.169
H7 -1.254 -0.724 -1.169
H8 -0.885 1.893 0.312
H9 0.885 1.893 0.312
H10 2.081 -0.180 0.312
H11 1.197 -1.712 0.312
H12 -1.197 -1.712 0.312
H13 -2.081 -0.180 0.312
X14 0.000 0.000 1.403

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.45251.45251.45252.13672.13672.13672.09102.09102.09102.09102.09102.09101.0000
C21.45252.38152.38151.10572.68212.68211.09201.09202.62543.33253.33252.62542.0116
C31.45252.38152.38152.68211.10572.68213.33252.62541.09201.09202.62543.33252.0116
C41.45252.38152.38152.68212.68211.10572.62543.33253.33252.62541.09201.09202.0116
H52.13671.10572.68212.68212.50732.50731.78101.78103.02873.68903.68903.02872.9510
H62.13672.68211.10572.68212.50732.50733.68903.02871.78101.78103.02873.68902.9510
H72.13672.68212.68211.10572.50732.50733.02873.68903.68903.02871.78101.78102.9510
H82.09101.09203.33252.62541.78103.68903.02871.76903.61834.16253.61832.39352.3569
H92.09101.09202.62543.33251.78103.02873.68901.76902.39353.61834.16253.61832.3569
H102.09102.62541.09203.33253.02871.78103.68903.61832.39351.76903.61834.16252.3569
H112.09103.33251.09202.62543.68901.78103.02874.16253.61831.76902.39353.61832.3569
H122.09103.33252.62541.09203.68903.02871.78103.61834.16253.61832.39351.76902.3569
H132.09102.62543.33251.09203.02873.68901.78102.39353.61834.16253.61831.76902.3569
X141.00002.01162.01162.01162.95102.95102.95102.35692.35692.35692.35692.35692.3569

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.578 N1 C2 H8 109.714
N1 C2 H9 109.714 N1 C3 H6 112.578
N1 C3 H10 109.714 N1 C3 H11 109.714
N1 C4 H7 112.578 N1 C4 H12 109.714
N1 C4 H13 109.714 C2 N1 C3 110.125
C2 N1 C4 110.125 C2 N1 X14 108.809
C3 N1 C4 110.125 C3 N1 X14 108.809
C4 N1 X14 108.809 H5 C2 H8 108.268
H5 C2 H9 108.268 H6 C3 H10 108.268
H6 C3 H11 108.268 H7 C4 H12 108.268
H7 C4 H13 108.268 H8 C2 H9 108.186
H10 C3 H11 108.186 H12 C4 H13 108.186
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability