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

using model chemistry: MP2/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/cc-pVTZ
 hartrees
Energy at 0K-174.086760
Energy at 298.15K-174.097454
HF Energy-173.333134
Nuclear repulsion energy139.351258
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/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 3115 2958 42.10      
2 A1 2971 2821 151.87      
3 A1 1518 1441 25.97      
4 A1 1482 1407 1.68      
5 A1 1218 1157 24.15      
6 A1 859 816 21.86      
7 A1 373 355 7.80      
8 A2 3165 3005 0.00      
9 A2 1505 1429 0.00      
10 A2 1070 1016 0.00      
11 A2 250 237 0.00      
12 E 3167 3007 31.88      
12 E 3167 3007 31.88      
13 E 3114 2957 24.50      
13 E 3114 2957 24.50      
14 E 2965 2815 39.32      
14 E 2965 2815 39.32      
15 E 1527 1450 8.42      
15 E 1527 1450 8.42      
16 E 1498 1422 7.60      
16 E 1498 1422 7.60      
17 E 1440 1367 0.57      
17 E 1440 1367 0.57      
18 E 1316 1249 14.36      
18 E 1316 1249 14.36      
19 E 1129 1072 8.92      
19 E 1129 1072 8.92      
20 E 1078 1024 15.15      
20 E 1078 1024 15.15      
21 E 420 399 0.01      
21 E 420 399 0.01      
22 E 288 273 0.43      
22 E 288 273 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 26703.7 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 25355.1 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/cc-pVTZ
ABC
0.29465 0.29465 0.16815

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.397
C2 0.000 1.370 -0.065
C3 1.187 -0.685 -0.065
C4 -1.187 -0.685 -0.065
H5 0.000 1.448 -1.164
H6 1.254 -0.724 -1.164
H7 -1.254 -0.724 -1.164
H8 -0.883 1.883 0.312
H9 0.883 1.883 0.312
H10 2.073 -0.177 0.312
H11 1.190 -1.706 0.312
H12 -1.190 -1.706 0.312
H13 -2.073 -0.177 0.312

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44601.44601.44602.12962.12962.12962.08192.08192.08192.08192.08192.0819
C21.44602.37322.37321.10222.67722.67721.08871.08872.61373.32013.32012.6137
C31.44602.37322.37322.67721.10222.67723.32012.61371.08871.08872.61373.3201
C41.44602.37322.37322.67722.67721.10222.61373.32013.32012.61371.08871.0887
H52.12961.10222.67722.67722.50822.50821.77461.77463.01933.68053.68053.0193
H62.12962.67721.10222.67722.50822.50823.68053.01931.77461.77463.01933.6805
H72.12962.67722.67721.10222.50822.50823.01933.68053.68053.01931.77461.7746
H82.08191.08873.32012.61371.77463.68053.01931.76613.60294.14523.60292.3791
H92.08191.08872.61373.32011.77463.01933.68051.76612.37913.60294.14523.6029
H102.08192.61371.08873.32013.01931.77463.68053.60292.37911.76613.60294.1452
H112.08193.32011.08872.61373.68051.77463.01934.14523.60291.76612.37913.6029
H122.08193.32012.61371.08873.68053.01931.77463.60294.14523.60292.37911.7661
H132.08192.61373.32011.08873.01933.68051.77462.37913.60294.14523.60291.7661

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.691 N1 C2 H8 109.638
N1 C2 H9 109.638 N1 C3 H6 112.691
N1 C3 H10 109.638 N1 C3 H11 109.638
N1 C4 H7 112.691 N1 C4 H12 109.638
N1 C4 H13 109.638 C2 N1 C3 110.294
C2 N1 C4 110.294 C3 N1 C4 110.294
H5 C2 H8 108.181 H5 C2 H9 108.181
H6 C3 H10 108.181 H6 C3 H11 108.181
H7 C4 H12 108.181 H7 C4 H13 108.181
H8 C2 H9 108.407 H10 C3 H11 108.407
H12 C4 H13 108.407
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability