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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-174.149586
Energy at 298.15K-174.160300
HF Energy-173.333378
Nuclear repulsion energy139.820789
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=FULL/cc-pVTZ
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 3126 2968 33.76      
2 A1 2981 2830 159.29      
3 A1 1529 1451 25.72      
4 A1 1489 1413 2.23      
5 A1 1219 1158 25.26      
6 A1 868 824 22.20      
7 A1 372 354 7.80      
8 A2 3165 3005 0.00      
9 A2 1516 1439 0.00      
10 A2 1072 1018 0.00      
11 A2 255 242 0.00      
12 E 3168 3008 30.98      
12 E 3168 3008 30.98      
13 E 3125 2966 27.15      
13 E 3125 2966 27.15      
14 E 2975 2824 36.43      
14 E 2975 2824 36.43      
15 E 1538 1460 8.61      
15 E 1538 1460 8.61      
16 E 1509 1433 7.91      
16 E 1509 1433 7.91      
17 E 1446 1373 0.50      
17 E 1446 1373 0.50      
18 E 1322 1256 15.25      
18 E 1322 1256 15.25      
19 E 1129 1072 9.66      
19 E 1129 1072 9.66      
20 E 1083 1028 14.00      
20 E 1083 1028 14.00      
21 E 422 401 0.01      
21 E 422 401 0.01      
22 E 289 274 0.44      
22 E 289 274 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 26801.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 25445.8 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=FULL/cc-pVTZ
ABC
0.29664 0.29664 0.16922

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.396
C2 0.000 1.365 -0.065
C3 1.182 -0.683 -0.065
C4 -1.182 -0.683 -0.065
H5 0.000 1.442 -1.161
H6 1.249 -0.721 -1.161
H7 -1.249 -0.721 -1.161
H8 -0.880 1.876 0.312
H9 0.880 1.876 0.312
H10 2.065 -0.175 0.312
H11 1.184 -1.700 0.312
H12 -1.184 -1.700 0.312
H13 -2.065 -0.175 0.312

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44071.44071.44072.12182.12182.12182.07372.07372.07372.07372.07372.0737
C21.44072.36462.36461.09872.66722.66721.08511.08512.60353.30783.30782.6035
C31.44072.36462.36462.66721.09872.66723.30782.60351.08511.08512.60353.3078
C41.44072.36462.36462.66722.66721.09872.60353.30783.30782.60351.08511.0851
H52.12181.09872.66722.66722.49802.49801.76971.76973.00813.66703.66703.0081
H62.12182.66721.09872.66722.49802.49803.66703.00811.76971.76973.00813.6670
H72.12182.66722.66721.09872.49802.49803.00813.66703.66703.00811.76971.7697
H82.07371.08513.30782.60351.76973.66703.00811.76073.58894.12923.58892.3686
H92.07371.08512.60353.30781.76973.00813.66701.76072.36863.58894.12923.5889
H102.07372.60351.08513.30783.00811.76973.66703.58892.36861.76073.58894.1292
H112.07373.30781.08512.60353.66701.76973.00814.12923.58891.76072.36863.5889
H122.07373.30782.60351.08513.66703.00811.76973.58894.12923.58892.36861.7607
H132.07372.60353.30781.08513.00813.66701.76972.36863.58894.12923.58891.7607

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.649 N1 C2 H8 109.569
N1 C2 H9 109.569 N1 C3 H6 112.649
N1 C3 H10 109.569 N1 C3 H11 109.569
N1 C4 H7 112.649 N1 C4 H12 109.569
N1 C4 H13 109.569 C2 N1 C3 110.300
C2 N1 C4 110.300 C3 N1 C4 110.300
H5 C2 H8 108.259 H5 C2 H9 108.259
H6 C3 H10 108.259 H6 C3 H11 108.259
H7 C4 H12 108.259 H7 C4 H13 108.259
H8 C2 H9 108.438 H10 C3 H11 108.438
H12 C4 H13 108.438
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability