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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-174.090527
Energy at 298.15K-174.101217
HF Energy-173.338434
Nuclear repulsion energy139.365980
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/Def2TZVPP
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 3118 2967 37.82      
2 A1 2974 2830 149.79      
3 A1 1519 1445 26.99      
4 A1 1486 1414 1.14      
5 A1 1222 1162 22.21      
6 A1 859 818 22.35      
7 A1 377 358 7.65      
8 A2 3168 3014 0.00      
9 A2 1503 1430 0.00      
10 A2 1072 1020 0.00      
11 A2 251 239 0.00      
12 E 3171 3017 31.84      
12 E 3171 3017 31.84      
13 E 3117 2966 24.63      
13 E 3117 2966 24.63      
14 E 2968 2824 38.50      
14 E 2968 2824 38.50      
15 E 1526 1452 8.85      
15 E 1526 1452 8.85      
16 E 1498 1426 7.21      
16 E 1498 1426 7.21      
17 E 1446 1376 0.42      
17 E 1446 1376 0.42      
18 E 1316 1252 14.71      
18 E 1316 1252 14.71      
19 E 1132 1077 8.77      
19 E 1132 1077 8.77      
20 E 1078 1026 15.59      
20 E 1078 1026 15.59      
21 E 421 400 0.01      
21 E 421 400 0.01      
22 E 289 275 0.41      
22 E 289 275 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 26734.8 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 25438.1 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 MP2/Def2TZVPP
ABC
0.29471 0.29471 0.16819

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.398
C2 0.000 1.370 -0.065
C3 1.186 -0.685 -0.065
C4 -1.186 -0.685 -0.065
H5 0.000 1.445 -1.164
H6 1.252 -0.723 -1.164
H7 -1.252 -0.723 -1.164
H8 -0.884 1.883 0.312
H9 0.884 1.883 0.312
H10 2.072 -0.176 0.312
H11 1.189 -1.706 0.312
H12 -1.189 -1.706 0.312
H13 -2.072 -0.176 0.312

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44591.44591.44592.12782.12782.12782.08142.08142.08142.08142.08142.0814
C21.44592.37302.37301.10202.67502.67501.08861.08862.61273.31953.31952.6127
C31.44592.37302.37302.67501.10202.67503.31952.61271.08861.08862.61273.3195
C41.44592.37302.37302.67502.67501.10202.61273.31953.31952.61271.08861.0886
H52.12781.10202.67502.67502.50362.50361.77481.77483.01693.67773.67773.0169
H62.12782.67501.10202.67502.50362.50363.67773.01691.77481.77483.01693.6777
H72.12782.67502.67501.10202.50362.50363.01693.67773.67773.01691.77481.7748
H82.08141.08863.31952.61271.77483.67773.01691.76713.60204.14433.60202.3772
H92.08141.08862.61273.31951.77483.01693.67771.76712.37723.60204.14433.6020
H102.08142.61271.08863.31953.01691.77483.67773.60202.37721.76713.60204.1443
H112.08143.31951.08862.61273.67771.77483.01694.14433.60201.76712.37723.6020
H122.08143.31952.61271.08863.67773.01691.77483.60204.14433.60202.37721.7671
H132.08142.61273.31951.08863.01693.67771.77482.37723.60204.14433.60201.7671

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.564 N1 C2 H8 109.611
N1 C2 H9 109.611 N1 C3 H6 112.563
N1 C3 H10 109.611 N1 C3 H11 109.611
N1 C4 H7 112.563 N1 C4 H12 109.611
N1 C4 H13 109.611 C2 N1 C3 110.291
C2 N1 C4 110.291 C3 N1 C4 110.291
H5 C2 H8 108.226 H5 C2 H9 108.226
H6 C3 H10 108.226 H6 C3 H11 108.226
H7 C4 H12 108.226 H7 C4 H13 108.226
H8 C2 H9 108.509 H10 C3 H11 108.509
H12 C4 H13 108.509
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability