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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-173.585436
Energy at 298.15K-173.595863
HF Energy-173.209327
Nuclear repulsion energy135.514639
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/SDD
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 3082 2975 83.18      
2 A1 2933 2831 194.12      
3 A1 1538 1484 23.86      
4 A1 1507 1454 0.03      
5 A1 1219 1177 8.64      
6 A1 781 753 18.40      
7 A1 340 329 15.69      
8 A2 3136 3027 0.00      
9 A2 1533 1480 0.00      
10 A2 1067 1030 0.00      
11 A2 218 210 0.00      
12 E 3142 3033 55.33      
12 E 3142 3033 55.33      
13 E 3078 2971 32.76      
13 E 3078 2971 32.76      
14 E 2924 2823 60.20      
14 E 2924 2823 60.20      
15 E 1547 1494 7.09      
15 E 1547 1494 7.09      
16 E 1522 1469 11.63      
16 E 1522 1469 11.63      
17 E 1475 1424 0.53      
17 E 1475 1424 0.53      
18 E 1307 1262 5.50      
18 E 1307 1262 5.50      
19 E 1133 1094 11.53      
19 E 1133 1094 11.53      
20 E 1049 1013 21.46      
20 E 1049 1013 21.46      
21 E 413 399 0.32      
21 E 413 399 0.32      
22 E 247 238 0.44      
22 E 247 238 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 26513.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 25593.5 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/SDD
ABC
0.27683 0.27683 0.15623

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.374
C2 0.000 1.428 -0.063
C3 1.237 -0.714 -0.063
C4 -1.237 -0.714 -0.063
H5 0.000 1.540 -1.175
H6 1.334 -0.770 -1.175
H7 -1.334 -0.770 -1.175
H8 -0.896 1.927 0.342
H9 0.896 1.927 0.342
H10 2.117 -0.187 0.342
H11 1.221 -1.740 0.342
H12 -1.221 -1.740 0.342
H13 -2.117 -0.187 0.342
X14 0.000 0.000 1.374

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.49341.49341.49342.18422.18422.18422.12572.12572.12572.12572.12572.12571.0000
C21.49342.47342.47341.11732.80122.80121.10301.10302.69373.41913.41912.69372.0259
C31.49342.47342.47342.80121.11732.80123.41912.69371.10301.10302.69373.41912.0259
C41.49342.47342.47342.80122.80121.11732.69373.41913.41912.69371.10301.10302.0259
H52.18421.11732.80122.80122.66772.66771.80371.80373.12533.81443.81443.12532.9780
H62.18422.80121.11732.80122.66772.66773.81443.12531.80371.80373.12533.81442.9780
H72.18422.80122.80121.11732.66772.66773.12533.81443.81443.12531.80371.80372.9780
H82.12571.10303.41912.69371.80373.81443.12531.79263.68154.23453.68152.44182.3629
H92.12571.10302.69373.41911.80373.12533.81441.79262.44183.68154.23453.68152.3629
H102.12572.69371.10303.41913.12531.80373.81443.68152.44181.79263.68154.23452.3629
H112.12573.41911.10302.69373.81441.80373.12534.23453.68151.79262.44183.68152.3629
H122.12573.41912.69371.10303.81443.12531.80373.68154.23453.68152.44181.79262.3629
H132.12572.69373.41911.10303.12533.81441.80372.44183.68154.23453.68151.79262.3629
X141.00002.02592.02592.02592.97802.97802.97802.36292.36292.36292.36292.36292.3629

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.783 N1 C2 H8 108.988
N1 C2 H9 108.988 N1 C3 H6 112.783
N1 C3 H10 108.988 N1 C3 H11 108.988
N1 C4 H7 112.783 N1 C4 H12 108.988
N1 C4 H13 108.988 C2 N1 C3 111.808
C2 N1 C4 111.808 C2 N1 X14 107.019
C3 N1 C4 111.808 C3 N1 X14 107.019
C4 N1 X14 107.019 H5 C2 H8 108.652
H5 C2 H9 108.652 H6 C3 H10 108.652
H6 C3 H11 108.652 H7 C4 H12 108.652
H7 C4 H13 108.652 H8 C2 H9 108.702
H10 C3 H11 108.702 H12 C4 H13 108.702
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability