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

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-173.895995
Energy at 298.15K-173.906718
HF Energy-173.267954
Nuclear repulsion energy138.506763
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 CCSD=FULL/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 3109 2953 50.14      
2 A1 2984 2834 144.81      
3 A1 1556 1478 19.37      
4 A1 1531 1454 0.03      
5 A1 1249 1187 16.75      
6 A1 865 821 19.87      
7 A1 383 363 9.79      
8 A2 3148 2990 0.00      
9 A2 1542 1465 0.00      
10 A2 1091 1036 0.00      
11 A2 257 244 0.00      
12 E 3153 2995 45.47      
12 E 3153 2995 45.47      
13 E 3105 2949 28.17      
13 E 3105 2949 28.17      
14 E 2972 2823 34.57      
14 E 2972 2823 34.57      
15 E 1562 1483 6.47      
15 E 1562 1483 6.47      
16 E 1534 1457 8.53      
16 E 1534 1457 8.53      
17 E 1489 1415 0.91      
17 E 1489 1415 0.91      
18 E 1350 1282 13.22      
18 E 1350 1282 13.22      
19 E 1150 1093 10.36      
19 E 1150 1093 10.36      
20 E 1093 1038 16.07      
20 E 1093 1038 16.07      
21 E 438 416 0.06      
21 E 438 416 0.06      
22 E 286 271 0.60      
22 E 286 271 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 26988.5 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 25633.7 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 CCSD=FULL/6-31G*
ABC
0.29094 0.29094 0.16553

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.388
C2 0.000 1.381 -0.064
C3 1.196 -0.690 -0.064
C4 -1.196 -0.690 -0.064
H5 0.000 1.476 -1.168
H6 1.278 -0.738 -1.168
H7 -1.278 -0.738 -1.168
H8 -0.888 1.893 0.324
H9 0.888 1.893 0.324
H10 2.083 -0.177 0.324
H11 1.195 -1.715 0.324
H12 -1.195 -1.715 0.324
H13 -2.083 -0.177 0.324

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.45271.45271.45272.14462.14462.14462.09162.09162.09162.09162.09162.0916
C21.45272.39162.39161.10842.70972.70971.09601.09602.63003.34143.34142.6300
C31.45272.39162.39162.70971.10842.70973.34142.63001.09601.09602.63003.3414
C41.45272.39162.39162.70972.70971.10842.63003.34143.34142.63001.09601.0960
H52.14461.10842.70972.70972.55642.55641.78591.78593.04943.72023.72023.0494
H62.14462.70971.10842.70972.55642.55643.72023.04941.78591.78593.04943.7202
H72.14462.70972.70971.10842.55642.55643.04943.72023.72023.04941.78591.7859
H82.09161.09603.34142.63001.78593.72023.04941.77643.62114.16623.62112.3898
H92.09161.09602.63003.34141.78593.04943.72021.77642.38983.62114.16623.6211
H102.09162.63001.09603.34143.04941.78593.72023.62112.38981.77643.62114.1662
H112.09163.34141.09602.63003.72021.78593.04944.16623.62111.77642.38983.6211
H122.09163.34142.63001.09603.72023.04941.78593.62114.16623.62112.38981.7764
H132.09162.63003.34141.09603.04943.72021.78592.38983.62114.16623.62111.7764

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.032 N1 C2 H8 109.498
N1 C2 H9 109.498 N1 C3 H6 113.032
N1 C3 H10 109.498 N1 C3 H11 109.498
N1 C4 H7 113.032 N1 C4 H12 109.498
N1 C4 H13 109.498 C2 N1 C3 110.799
C2 N1 C4 110.799 C3 N1 C4 110.799
H5 C2 H8 108.216 H5 C2 H9 108.216
H6 C3 H10 108.216 H6 C3 H11 108.216
H7 C4 H12 108.216 H7 C4 H13 108.216
H8 C2 H9 108.261 H10 C3 H11 108.261
H12 C4 H13 108.261
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability