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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-173.879710
Energy at 298.15K-173.890433
HF Energy-173.267762
Nuclear repulsion energy138.387924
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*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3102 2954 51.84      
2 A1 2977 2835 147.60      
3 A1 1554 1480 18.82      
4 A1 1529 1456 0.06      
5 A1 1247 1187 17.09      
6 A1 862 821 19.84      
7 A1 382 364 9.66      
8 A2 3141 2991 0.00      
9 A2 1541 1467 0.00      
10 A2 1089 1037 0.00      
11 A2 259 246 0.00      
12 E 3146 2996 46.82      
12 E 3146 2996 46.82      
13 E 3097 2949 28.69      
13 E 3097 2949 28.69      
14 E 2965 2823 35.62      
14 E 2965 2823 35.62      
15 E 1560 1485 6.14      
15 E 1560 1485 6.14      
16 E 1532 1459 8.50      
16 E 1532 1459 8.50      
17 E 1487 1416 1.11      
17 E 1487 1416 1.11      
18 E 1347 1283 13.27      
18 E 1347 1283 13.27      
19 E 1148 1093 10.52      
19 E 1148 1093 10.52      
20 E 1091 1039 15.93      
20 E 1091 1039 15.93      
21 E 437 416 0.06      
21 E 437 416 0.06      
22 E 287 274 0.60      
22 E 287 274 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 26936.8 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 25651.9 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*
ABC
0.29044 0.29044 0.16526

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.198 -0.691 -0.064
C4 -1.198 -0.691 -0.064
H5 0.000 1.479 -1.169
H6 1.281 -0.739 -1.169
H7 -1.281 -0.739 -1.169
H8 -0.889 1.895 0.325
H9 0.889 1.895 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
N11.45451.45461.45462.14692.14692.14692.09362.09362.09362.09362.09362.0936
C21.45452.39502.39501.10922.71382.71381.09671.09672.63313.34523.34522.6331
C31.45462.39502.39502.71381.10922.71383.34522.63311.09671.09672.63313.3452
C41.45462.39502.39502.71382.71381.10922.63313.34523.34522.63311.09671.0967
H52.14691.10922.71382.71382.56142.56141.78711.78713.05333.72493.72493.0533
H62.14692.71381.10922.71382.56142.56143.72493.05331.78711.78713.05333.7249
H72.14692.71382.71381.10922.56142.56143.05333.72493.72493.05331.78711.7871
H82.09361.09673.34522.63311.78713.72493.05331.77753.62464.17023.62462.3927
H92.09361.09672.63313.34521.78713.05333.72491.77752.39273.62464.17023.6246
H102.09362.63311.09673.34523.05331.78713.72493.62462.39271.77753.62464.1702
H112.09363.34521.09672.63313.72491.78713.05334.17023.62461.77752.39273.6246
H122.09363.34522.63311.09673.72493.05331.78713.62464.17023.62462.39271.7775
H132.09362.63313.34521.09673.05333.72491.78712.39273.62464.17023.62461.7775

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.044 N1 C2 H8 109.493
N1 C2 H9 109.493 N1 C3 H6 113.044
N1 C3 H10 109.493 N1 C3 H11 109.493
N1 C4 H7 113.044 N1 C4 H12 109.493
N1 C4 H13 109.493 C2 N1 C3 110.829
C2 N1 C4 110.829 C3 N1 C4 110.829
H5 C2 H8 108.214 H5 C2 H9 108.214
H6 C3 H10 108.214 H6 C3 H11 108.214
H7 C4 H12 108.214 H7 C4 H13 108.214
H8 C2 H9 108.262 H10 C3 H11 108.262
H12 C4 H13 108.262
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability