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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-174.046579
Energy at 298.15K-174.057281
HF Energy-173.291805
Nuclear repulsion energy138.794822
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/6-31G(2df,p)
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 3119 2955 42.76      
2 A1 2999 2841 120.07      
3 A1 1538 1457 19.64      
4 A1 1515 1436 0.07      
5 A1 1241 1176 15.83      
6 A1 861 816 17.60      
7 A1 373 353 8.44      
8 A2 3158 2992 0.00      
9 A2 1524 1443 0.00      
10 A2 1085 1028 0.00      
11 A2 252 239 0.00      
12 E 3164 2997 36.28      
12 E 3164 2997 36.28      
13 E 3115 2951 24.15      
13 E 3115 2951 24.15      
14 E 2988 2831 32.84      
14 E 2988 2831 32.84      
15 E 1545 1463 6.47      
15 E 1545 1463 6.47      
16 E 1516 1436 7.17      
16 E 1516 1436 7.17      
17 E 1472 1395 1.49      
17 E 1472 1395 1.49      
18 E 1340 1270 11.81      
18 E 1340 1270 11.81      
19 E 1142 1082 9.18      
19 E 1142 1082 9.18      
20 E 1088 1031 15.43      
20 E 1088 1031 15.43      
21 E 428 406 0.04      
21 E 428 406 0.04      
22 E 284 269 0.39      
22 E 284 269 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 26913.7 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 25498.1 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/6-31G(2df,p)
ABC
0.29211 0.29211 0.16625

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.390
C2 0.000 1.378 -0.064
C3 1.193 -0.689 -0.064
C4 -1.193 -0.689 -0.064
H5 0.000 1.471 -1.165
H6 1.274 -0.735 -1.165
H7 -1.274 -0.735 -1.165
H8 -0.885 1.891 0.319
H9 0.885 1.891 0.319
H10 2.080 -0.179 0.319
H11 1.195 -1.712 0.319
H12 -1.195 -1.712 0.319
H13 -2.080 -0.179 0.319

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.45061.45061.45062.14012.14012.14012.08932.08932.08932.08932.08932.0893
C21.45062.38642.38641.10462.70172.70171.09271.09272.62653.33523.33522.6265
C31.45062.38642.38642.70171.10462.70173.33522.62651.09271.09272.62653.3352
C41.45062.38642.38642.70172.70171.10462.62653.33523.33522.62651.09271.0927
H52.14011.10462.70172.70172.54742.54741.77811.77813.04153.70963.70963.0415
H62.14012.70171.10462.70172.54742.54743.70963.04151.77811.77813.04153.7096
H72.14012.70172.70171.10462.54742.54743.04153.70963.70963.04151.77811.7781
H82.08931.09273.33522.62651.77813.70963.04151.77053.61674.16093.61672.3904
H92.08931.09272.62653.33521.77813.04153.70961.77052.39043.61674.16093.6167
H102.08932.62651.09273.33523.04151.77813.70963.61672.39041.77053.61674.1609
H112.08933.33521.09272.62653.70961.77813.04154.16093.61671.77052.39043.6167
H122.08933.33522.62651.09273.70963.04151.77813.61674.16093.61672.39041.7705
H132.08932.62653.33521.09273.04153.70961.77812.39043.61674.16093.61671.7705

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.064 N1 C2 H8 109.669
N1 C2 H9 109.669 N1 C3 H6 113.064
N1 C3 H10 109.669 N1 C3 H11 109.669
N1 C4 H7 113.064 N1 C4 H12 109.669
N1 C4 H13 109.669 C2 N1 C3 110.678
C2 N1 C4 110.678 C3 N1 C4 110.678
H5 C2 H8 108.040 H5 C2 H9 108.040
H6 C3 H10 108.040 H6 C3 H11 108.040
H7 C4 H12 108.040 H7 C4 H13 108.040
H8 C2 H9 108.228 H10 C3 H11 108.228
H12 C4 H13 108.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability