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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-173.895044
Energy at 298.15K-173.905776
HF Energy-173.302151
Nuclear repulsion energy138.899822
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 MP2/6-311G*
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 3122 2967 54.42      
2 A1 2979 2831 166.86      
3 A1 1544 1468 31.65      
4 A1 1519 1443 1.30      
5 A1 1234 1173 21.12      
6 A1 865 822 24.82      
7 A1 391 372 9.06      
8 A2 3172 3014 0.00      
9 A2 1525 1449 0.00      
10 A2 1084 1030 0.00      
11 A2 242 230 0.00      
12 E 3175 3017 39.64      
12 E 3175 3017 39.64      
13 E 3120 2965 26.41      
13 E 3120 2965 26.41      
14 E 2970 2822 42.92      
14 E 2970 2822 42.92      
15 E 1548 1471 10.99      
15 E 1548 1471 10.99      
16 E 1521 1445 8.78      
16 E 1521 1445 8.78      
17 E 1478 1405 0.00      
17 E 1478 1405 0.00      
18 E 1332 1266 11.82      
18 E 1332 1266 11.82      
19 E 1143 1086 8.05      
19 E 1143 1086 8.05      
20 E 1088 1033 18.28      
20 E 1088 1033 18.28      
21 E 434 412 0.02      
21 E 434 412 0.02      
22 E 292 277 0.71      
22 E 292 277 0.71      

Unscaled Zero Point Vibrational Energy (zpe) 26937.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 25598.8 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 MP2/6-311G*
ABC
0.29272 0.29272 0.16700

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.398
C2 0.000 1.374 -0.065
C3 1.190 -0.687 -0.065
C4 -1.190 -0.687 -0.065
H5 0.000 1.456 -1.168
H6 1.261 -0.728 -1.168
H7 -1.261 -0.728 -1.168
H8 -0.885 1.888 0.316
H9 0.885 1.888 0.316
H10 2.078 -0.178 0.316
H11 1.193 -1.711 0.316
H12 -1.193 -1.711 0.316
H13 -2.078 -0.178 0.316

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44981.44981.44982.13822.13822.13822.08732.08732.08732.08732.08732.0873
C21.44982.37972.37971.10642.68772.68771.09251.09252.62123.32923.32922.6212
C31.44982.37972.37972.68771.10642.68773.32922.62121.09251.09252.62123.3292
C41.44982.37972.37972.68772.68771.10642.62123.32923.32922.62121.09251.0925
H52.13821.10642.68772.68772.52122.52121.78151.78153.03123.69493.69493.0312
H62.13822.68771.10642.68772.52122.52123.69493.03121.78151.78153.03123.6949
H72.13822.68772.68771.10642.52122.52123.03123.69493.69493.03121.78151.7815
H82.08731.09253.32922.62121.78153.69493.03121.77063.61254.15623.61252.3856
H92.08731.09252.62123.32921.78153.03123.69491.77062.38563.61254.15623.6125
H102.08732.62121.09253.32923.03121.78153.69493.61252.38561.77063.61254.1562
H112.08733.32921.09252.62123.69491.78153.03124.15623.61251.77062.38563.6125
H122.08733.32922.62121.09253.69493.03121.78153.61254.15623.61252.38561.7706
H132.08732.62123.32921.09253.03123.69491.78152.38563.61254.15623.61251.7706

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.854 N1 C2 H8 109.578
N1 C2 H9 109.578 N1 C3 H6 112.854
N1 C3 H10 109.578 N1 C3 H11 109.578
N1 C4 H7 112.854 N1 C4 H12 109.578
N1 C4 H13 109.578 C2 N1 C3 110.310
C2 N1 C4 110.310 C3 N1 C4 110.310
H5 C2 H8 108.227 H5 C2 H9 108.227
H6 C3 H10 108.227 H6 C3 H11 108.227
H7 C4 H12 108.227 H7 C4 H13 108.227
H8 C2 H9 108.262 H10 C3 H11 108.262
H12 C4 H13 108.262
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability