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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-174.015758
Energy at 298.15K-174.026413
Nuclear repulsion energy138.554721
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 QCISD/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 A' 3135 2991 47.63      
2 A' 3090 2948 51.35      
3 A' 3085 2944 30.99      
4 A' 2959 2823 176.31      
5 A' 2946 2811 39.48      
6 A' 1535 1465 6.92      
7 A' 1524 1454 22.09      
8 A' 1505 1436 0.03      
9 A' 1503 1434 7.70      
10 A' 1466 1399 1.59      
11 A' 1335 1274 14.27      
12 A' 1237 1180 26.10      
13 A' 1136 1084 8.73      
14 A' 1083 1033 14.37      
15 A' 862 822 21.80      
16 A' 424 405 0.00      
17 A' 381 364 7.83      
18 A' 279 266 0.63      
19 A" 3135 2991 47.63      
20 A" 3130 2986 0.00      
21 A" 3085 2944 31.02      
22 A" 2946 2811 39.42      
23 A" 1535 1465 6.94      
24 A" 1515 1445 0.00      
25 A" 1503 1434 7.71      
26 A" 1466 1399 1.59      
27 A" 1335 1274 14.26      
28 A" 1136 1084 8.73      
29 A" 1083 1033 14.39      
30 A" 1080 1031 0.00      
31 A" 424 405 0.00      
32 A" 279 266 0.63      
33 A" 222 212 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 26679.5 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 25455.0 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 QCISD/6-311G**
ABC
0.29125 0.29125 0.16600

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.332 0.224 0.000
C2 0.826 1.108 0.000
C3 -0.332 -0.609 1.196
C4 -0.332 -0.609 -1.196
H5 1.785 0.551 0.000
H6 0.564 -1.258 1.260
H7 0.564 -1.258 -1.260
H8 0.800 1.749 -0.888
H9 0.800 1.749 0.888
H10 -0.361 0.027 2.087
H11 -1.222 -1.248 1.199
H12 -1.222 -1.248 -1.199
H13 -0.361 0.027 -2.087

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.45711.45711.45712.14182.14182.14182.09662.09662.09662.09662.09662.0966
C21.45712.39132.39131.10862.69342.69341.09551.09552.63333.34403.34402.6333
C31.45712.39132.39132.69341.10862.69343.34402.63331.09551.09552.63333.3440
C41.45712.39132.39132.69342.69341.10862.63333.34403.34402.63331.09551.0955
H52.14181.10862.69342.69342.51972.51971.78701.78703.03903.70293.70293.0390
H62.14182.69341.10862.69342.51972.51973.70293.03901.78701.78703.03903.7029
H72.14182.69342.69341.10862.51972.51973.03903.70293.70293.03901.78701.7870
H82.09661.09553.34402.63331.78703.70293.03901.77643.62854.17443.62852.3980
H92.09661.09552.63333.34401.78703.03903.70291.77642.39803.62854.17443.6285
H102.09662.63331.09553.34403.03901.78703.70293.62852.39801.77643.62854.1744
H112.09663.34401.09552.63333.70291.78703.03904.17443.62851.77642.39803.6285
H122.09663.34402.63331.09553.70293.03901.78703.62854.17443.62852.39801.7764
H132.09662.63333.34401.09553.03903.70291.78702.39803.62854.17443.62851.7764

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.479 N1 C2 H8 109.633
N1 C2 H9 109.633 N1 C3 H6 112.479
N1 C3 H10 109.633 N1 C3 H11 109.633
N1 C4 H7 112.479 N1 C4 H12 109.633
N1 C4 H13 109.633 C2 N1 C3 110.286
C2 N1 C4 110.286 C3 N1 C4 110.286
H5 C2 H8 108.332 H5 C2 H9 108.332
H6 C3 H10 108.332 H6 C3 H11 108.332
H7 C4 H12 108.332 H7 C4 H13 108.332
H8 C2 H9 108.334 H10 C3 H11 108.334
H12 C4 H13 108.334
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability