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

using model chemistry: MP2=FULL/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-174.174935
Energy at 298.15K-174.185595
HF Energy-173.335294
Nuclear repulsion energy139.726866
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/aug-cc-pVTZ
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 3114 2962 27.27      
2 A1 2973 2829 167.23      
3 A1 1528 1454 26.54      
4 A1 1483 1411 1.34      
5 A1 1224 1164 24.27      
6 A1 866 824 23.58      
7 A1 375 357 7.98      
8 A2 3155 3002 0.00      
9 A2 1503 1430 0.00      
10 A2 1064 1012 0.00      
11 A2 227 216 0.00      
12 E 3159 3006 28.93      
12 E 3159 3006 28.93      
13 E 3112 2961 27.15      
13 E 3112 2961 27.15      
14 E 2968 2823 38.48      
14 E 2968 2823 38.48      
15 E 1533 1458 9.15      
15 E 1533 1458 9.15      
16 E 1504 1431 7.58      
16 E 1504 1431 7.58      
17 E 1441 1371 0.21      
17 E 1441 1371 0.21      
18 E 1316 1252 16.26      
18 E 1316 1252 16.26      
19 E 1132 1077 7.46      
19 E 1132 1077 7.46      
20 E 1078 1026 16.25      
20 E 1078 1026 16.25      
21 E 425 404 0.01      
21 E 425 404 0.01      
22 E 281 267 0.37      
22 E 281 267 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 26703.7 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 25405.9 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 MP2=FULL/aug-cc-pVTZ
ABC
0.29632 0.29632 0.16899

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.395
C2 0.000 1.366 -0.064
C3 1.183 -0.683 -0.064
C4 -1.183 -0.683 -0.064
H5 0.000 1.440 -1.162
H6 1.247 -0.720 -1.162
H7 -1.247 -0.720 -1.162
H8 -0.882 1.876 0.314
H9 0.882 1.876 0.314
H10 2.066 -0.174 0.314
H11 1.184 -1.702 0.314
H12 -1.184 -1.702 0.314
H13 -2.066 -0.174 0.314

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44121.44121.44122.12102.12102.12102.07492.07492.07492.07492.07492.0749
C21.44122.36602.36601.10032.66682.66681.08711.08712.60443.31033.31032.6044
C31.44122.36602.36602.66681.10032.66683.31032.60441.08711.08712.60443.3103
C41.44122.36602.36602.66682.66681.10032.60443.31033.31032.60441.08711.0871
H52.12101.10032.66682.66682.49412.49411.77401.77403.00853.66783.66783.0085
H62.12102.66681.10032.66682.49412.49413.66783.00851.77401.77403.00853.6678
H72.12102.66682.66681.10032.49412.49413.00853.66783.66783.00851.77401.7740
H82.07491.08713.31032.60441.77403.66783.00851.76483.59114.13213.59112.3673
H92.07491.08712.60443.31031.77403.00853.66781.76482.36733.59114.13213.5911
H102.07492.60441.08713.31033.00851.77403.66783.59112.36731.76483.59114.1321
H112.07493.31031.08712.60443.66781.77403.00854.13213.59111.76482.36733.5911
H122.07493.31032.60441.08713.66783.00851.77403.59114.13213.59112.36731.7648
H132.07492.60443.31031.08713.00853.66781.77402.36733.59114.13213.59111.7648

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.446 N1 C2 H8 109.510
N1 C2 H9 109.510 N1 C3 H6 112.446
N1 C3 H10 109.510 N1 C3 H11 109.510
N1 C4 H7 112.446 N1 C4 H12 109.510
N1 C4 H13 109.510 C2 N1 C3 110.337
C2 N1 C4 110.337 C3 N1 C4 110.337
H5 C2 H8 108.385 H5 C2 H9 108.385
H6 C3 H10 108.385 H6 C3 H11 108.385
H7 C4 H12 108.385 H7 C4 H13 108.385
H8 C2 H9 108.521 H10 C3 H11 108.521
H12 C4 H13 108.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability