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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-173.792110
Energy at 298.15K-173.802898
HF Energy-173.268973
Nuclear repulsion energy139.072249
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 CISD/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 3192 2955 54.32      
2 A1 3069 2841 150.70      
3 A1 1597 1478 19.37      
4 A1 1575 1458 0.02      
5 A1 1284 1189 18.80      
6 A1 889 823 20.05      
7 A1 384 355 10.58      
8 A2 3230 2990 0.00      
9 A2 1583 1466 0.00      
10 A2 1122 1039 0.00      
11 A2 259 240 0.00      
12 E 3235 2995 49.15      
12 E 3235 2995 49.15      
13 E 3186 2950 29.45      
13 E 3186 2950 29.45      
14 E 3056 2829 36.24      
14 E 3056 2829 36.24      
15 E 1603 1484 7.07      
15 E 1603 1484 7.07      
16 E 1575 1458 8.46      
16 E 1575 1458 8.46      
17 E 1532 1418 1.54      
17 E 1532 1418 1.54      
18 E 1392 1289 15.83      
18 E 1392 1289 15.83      
19 E 1182 1094 10.86      
19 E 1182 1094 10.86      
20 E 1124 1040 17.81      
20 E 1124 1040 17.81      
21 E 446 413 0.07      
21 E 446 413 0.07      
22 E 287 266 0.62      
22 E 287 266 0.62      

Unscaled Zero Point Vibrational Energy (zpe) 27708.1 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 25652.2 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 CISD/6-31G*
ABC
0.29302 0.29302 0.16625

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.380
C2 0.000 1.380 -0.063
C3 1.195 -0.690 -0.063
C4 -1.195 -0.690 -0.063
H5 0.000 1.477 -1.159
H6 1.279 -0.739 -1.159
H7 -1.279 -0.739 -1.159
H8 -0.882 1.889 0.324
H9 0.882 1.889 0.324
H10 2.077 -0.180 0.324
H11 1.195 -1.708 0.324
H12 -1.195 -1.708 0.324
H13 -2.077 -0.180 0.324
X14 0.000 0.000 1.380

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.44911.44911.44912.13402.13402.13402.08532.08532.08532.08532.08532.08531.0000
C21.44912.38972.38971.10102.70682.70681.08941.08942.62613.33353.33352.62611.9966
C31.44912.38972.38972.70681.10102.70683.33352.62611.08941.08942.62613.33351.9966
C41.44912.38972.38972.70682.70681.10102.62613.33353.33352.62611.08941.08941.9966
H52.13401.10102.70682.70682.55882.55881.77441.77443.04333.71163.71163.04332.9383
H62.13402.70681.10102.70682.55882.55883.71163.04331.77441.77443.04333.71162.9383
H72.13402.70682.70681.10102.55882.55883.04333.71163.71163.04331.77441.77442.9383
H82.08531.08943.33352.62611.77443.71163.04331.76413.61044.15333.61042.38922.3369
H92.08531.08942.62613.33351.77443.04333.71161.76412.38923.61044.15333.61042.3369
H102.08532.62611.08943.33353.04331.77443.71163.61042.38921.76413.61044.15332.3369
H112.08533.33351.08942.62613.71161.77443.04334.15333.61041.76412.38923.61042.3369
H122.08533.33352.62611.08943.71163.04331.77443.61044.15333.61042.38921.76412.3369
H132.08532.62613.33351.08943.04333.71161.77442.38923.61044.15333.61041.76412.3369
X141.00001.99661.99661.99662.93832.93832.93832.33692.33692.33692.33692.33692.3369

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.900 N1 C2 H8 109.642
N1 C2 H9 109.642 N1 C3 H6 112.900
N1 C3 H10 109.642 N1 C3 H11 109.642
N1 C4 H7 112.900 N1 C4 H12 109.642
N1 C4 H13 109.642 C2 N1 C3 111.078
C2 N1 C4 111.078 C2 N1 X14 107.812
C3 N1 C4 111.078 C3 N1 X14 107.812
C4 N1 X14 107.812 H5 C2 H8 108.203
H5 C2 H9 108.203 H6 C3 H10 108.203
H6 C3 H11 108.203 H7 C4 H12 108.203
H7 C4 H13 108.203 H8 C2 H9 108.125
H10 C3 H11 108.125 H12 C4 H13 108.125
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability