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

using model chemistry: CCSD/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/6-31G*
 hartrees
Energy at 0K-173.878608
Energy at 298.15K-173.889330
HF Energy-173.267839
Nuclear repulsion energy138.419858
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/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 3106 2933 50.86      
2 A1 2982 2816 144.80      
3 A1 1555 1468 19.03      
4 A1 1530 1445 0.04      
5 A1 1248 1179 16.89      
6 A1 864 816 19.80      
7 A1 382 361 9.75      
8 A2 3145 2970 0.00      
9 A2 1542 1456 0.00      
10 A2 1090 1029 0.00      
11 A2 257 243 0.00      
12 E 3151 2975 45.82      
12 E 3151 2975 45.82      
13 E 3102 2929 28.10      
13 E 3102 2929 28.10      
14 E 2971 2805 34.74      
14 E 2971 2805 34.74      
15 E 1561 1474 6.31      
15 E 1561 1474 6.31      
16 E 1533 1448 8.45      
16 E 1533 1448 8.45      
17 E 1488 1405 1.02      
17 E 1488 1405 1.02      
18 E 1349 1274 13.23      
18 E 1349 1274 13.23      
19 E 1149 1085 10.48      
19 E 1149 1085 10.48      
20 E 1092 1031 15.92      
20 E 1092 1031 15.92      
21 E 437 413 0.06      
21 E 437 413 0.06      
22 E 286 270 0.59      
22 E 286 270 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 26968.7 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 25466.6 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/6-31G*
ABC
0.29056 0.29056 0.16531

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.387
C2 0.000 1.383 -0.064
C3 1.197 -0.691 -0.064
C4 -1.197 -0.691 -0.064
H5 0.000 1.479 -1.169
H6 1.280 -0.739 -1.169
H7 -1.280 -0.739 -1.169
H8 -0.889 1.894 0.325
H9 0.889 1.894 0.325
H10 2.085 -0.178 0.325
H11 1.196 -1.717 0.325
H12 -1.196 -1.717 0.325
H13 -2.085 -0.178 0.325

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.45431.45431.45432.14632.14632.14632.09312.09312.09312.09312.09312.0931
C21.45432.39462.39461.10882.71332.71331.09641.09642.63263.34453.34452.6326
C31.45432.39462.39462.71331.10882.71333.34452.63261.09641.09642.63263.3445
C41.45432.39462.39462.71332.71331.10882.63263.34453.34452.63261.09641.0964
H52.14631.10882.71332.71332.56092.56091.78661.78663.05253.72413.72413.0525
H62.14632.71331.10882.71332.56092.56093.72413.05251.78661.78663.05253.7241
H72.14632.71332.71331.10882.56092.56093.05253.72413.72413.05251.78661.7866
H82.09311.09643.34452.63261.78663.72413.05251.77703.62374.16923.62372.3922
H92.09311.09642.63263.34451.78663.05253.72411.77702.39223.62374.16923.6237
H102.09312.63261.09643.34453.05251.78663.72413.62372.39221.77703.62374.1692
H112.09313.34451.09642.63263.72411.78663.05254.16923.62371.77702.39223.6237
H122.09313.34452.63261.09643.72413.05251.78663.62374.16923.62372.39221.7770
H132.09312.63263.34451.09643.05253.72411.78662.39223.62374.16923.62371.7770

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.039 N1 C2 H8 109.488
N1 C2 H9 109.488 N1 C3 H6 113.040
N1 C3 H10 109.488 N1 C3 H11 109.488
N1 C4 H7 113.040 N1 C4 H12 109.488
N1 C4 H13 109.488 C2 N1 C3 110.832
C2 N1 C4 110.832 C3 N1 C4 110.832
H5 C2 H8 108.222 H5 C2 H9 108.222
H6 C3 H10 108.222 H6 C3 H11 108.222
H7 C4 H12 108.222 H7 C4 H13 108.222
H8 C2 H9 108.263 H10 C3 H11 108.263
H12 C4 H13 108.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability