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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-172.693773
Energy at 298.15K-172.704424
HF Energy-172.307979
Nuclear repulsion energy136.389116
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 MP2/3-21G*
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 3112 2961 51.53      
2 A1 2984 2838 140.57      
3 A1 1601 1523 19.67      
4 A1 1545 1470 0.10      
5 A1 1245 1185 7.26      
6 A1 775 738 15.70      
7 A1 347 330 13.23      
8 A2 3154 3000 0.00      
9 A2 1599 1521 0.00      
10 A2 1093 1040 0.00      
11 A2 287 273 0.00      
12 E 3160 3006 39.18      
12 E 3160 3006 39.18      
13 E 3109 2957 22.74      
13 E 3109 2957 22.74      
14 E 2977 2832 28.97      
14 E 2977 2832 28.97      
15 E 1612 1534 3.02      
15 E 1612 1534 3.02      
16 E 1583 1506 11.94      
16 E 1583 1506 11.94      
17 E 1507 1434 0.27      
17 E 1507 1434 0.27      
18 E 1309 1245 3.23      
18 E 1309 1245 3.23      
19 E 1164 1107 10.96      
19 E 1164 1107 10.96      
20 E 1037 987 22.35      
20 E 1037 987 22.35      
21 E 421 400 0.16      
21 E 421 400 0.16      
22 E 278 264 0.69      
22 E 278 264 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 27027.0 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 25710.8 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 MP2/3-21G*
ABC
0.28047 0.28047 0.15900

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.395
C2 0.000 1.416 -0.067
C3 1.226 -0.708 -0.067
C4 -1.226 -0.708 -0.067
H5 0.000 1.509 -1.170
H6 1.307 -0.755 -1.170
H7 -1.307 -0.755 -1.170
H8 -0.890 1.916 0.326
H9 0.890 1.916 0.326
H10 2.105 -0.187 0.326
H11 1.214 -1.729 0.326
H12 -1.214 -1.729 0.326
H13 -2.105 -0.187 0.326
X14 0.000 0.000 1.395

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.48931.48931.48932.17452.17452.17452.11422.11422.11422.11422.11422.11421.0000
C21.48932.45182.45181.10652.76302.76301.09471.09472.67453.39403.39402.67452.0355
C31.48932.45182.45182.76301.10652.76303.39402.67451.09471.09472.67453.39402.0355
C41.48932.45182.45182.76302.76301.10652.67453.39403.39402.67451.09471.09472.0355
H52.17451.10652.76302.76302.61452.61451.78771.78773.08963.76853.76853.08962.9764
H62.17452.76301.10652.76302.61452.61453.76853.08961.78771.78773.08963.76852.9764
H72.17452.76302.76301.10652.61452.61453.08963.76853.76853.08961.78771.78772.9764
H82.11421.09473.39402.67451.78773.76853.08961.78093.66004.20963.66002.42872.3683
H92.11421.09472.67453.39401.78773.08963.76851.78092.42873.66004.20963.66002.3683
H102.11422.67451.09473.39403.08961.78773.76853.66002.42871.78093.66004.20962.3683
H112.11423.39401.09472.67453.76851.78773.08964.20963.66001.78092.42873.66002.3683
H122.11423.39402.67451.09473.76853.08961.78773.66004.20963.66002.42871.78092.3683
H132.11422.67453.39401.09473.08963.76851.78772.42873.66004.20963.66001.78092.3683
X141.00002.03552.03552.03552.97642.97642.97642.36832.36832.36832.36832.36832.3683

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.975 N1 C2 H8 108.855
N1 C2 H9 108.855 N1 C3 H6 112.975
N1 C3 H10 108.855 N1 C3 H11 108.855
N1 C4 H7 112.975 N1 C4 H12 108.855
N1 C4 H13 108.855 C2 N1 C3 110.803
C2 N1 C4 110.803 C2 N1 X14 108.104
C3 N1 C4 110.803 C3 N1 X14 108.104
C4 N1 X14 108.104 H5 C2 H8 108.611
H5 C2 H9 108.611 H6 C3 H10 108.611
H6 C3 H11 108.611 H7 C4 H12 108.611
H7 C4 H13 108.611 H8 C2 H9 108.861
H10 C3 H11 108.861 H12 C4 H13 108.861
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability