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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-31.888919
Energy at 298.15K-31.899645
HF Energy-31.358747
Nuclear repulsion energy80.908730
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/CEP-31G*
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 3133 2974 73.62      
2 A1 3003 2851 164.73      
3 A1 1530 1452 23.54      
4 A1 1508 1432 0.26      
5 A1 1233 1170 9.49      
6 A1 858 814 21.07      
7 A1 397 377 9.77      
8 A2 3184 3023 0.00      
9 A2 1512 1435 0.00      
10 A2 1069 1015 0.00      
11 A2 257 244 0.00      
12 E 3189 3027 50.46      
12 E 3189 3027 50.46      
13 E 3130 2972 31.61      
13 E 3130 2972 31.61      
14 E 2997 2845 54.06      
14 E 2997 2845 54.06      
15 E 1534 1457 9.55      
15 E 1534 1457 9.55      
16 E 1509 1433 8.91      
16 E 1509 1433 8.91      
17 E 1471 1397 0.18      
17 E 1471 1397 0.18      
18 E 1322 1255 10.07      
18 E 1322 1255 10.07      
19 E 1140 1082 10.59      
19 E 1140 1082 10.59      
20 E 1080 1025 18.12      
20 E 1080 1025 18.12      
21 E 428 406 0.13      
21 E 428 406 0.13      
22 E 299 284 0.33      
22 E 299 284 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 26940.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 25576.8 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/CEP-31G*
ABC
0.28738 0.28738 0.16453

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.421
C2 0.000 1.387 -0.070
C3 1.201 -0.693 -0.070
C4 -1.201 -0.693 -0.070
H5 0.000 1.448 -1.184
H6 1.254 -0.724 -1.184
H7 -1.254 -0.724 -1.184
H8 -0.896 1.909 0.309
H9 0.896 1.909 0.309
H10 2.101 -0.178 0.309
H11 1.205 -1.730 0.309
H12 -1.205 -1.730 0.309
H13 -2.101 -0.178 0.309
X14 0.000 0.000 1.421

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.47121.47121.47122.16202.16202.16202.11152.11152.11152.11152.11152.11151.0000
C21.47122.40212.40211.11632.69632.69631.10391.10392.64703.36333.36332.64702.0362
C31.47122.40212.40212.69631.11632.69633.36332.64701.10391.10392.64703.36332.0362
C41.47122.40212.40212.69632.69631.11632.64703.36333.36332.64701.10391.10392.0362
H52.16201.11632.69632.69632.50782.50781.80141.80143.04763.71253.71253.04762.9808
H62.16202.69631.11632.69632.50782.50783.71253.04761.80141.80143.04763.71252.9808
H72.16202.69632.69631.11632.50782.50783.04763.71253.71253.04761.80141.80142.9808
H82.11151.10393.36332.64701.80143.71253.04761.79233.65204.20193.65202.40972.3839
H92.11151.10392.64703.36331.80143.04763.71251.79232.40973.65204.20193.65202.3839
H102.11152.64701.10393.36333.04761.80143.71253.65202.40971.79233.65204.20192.3839
H112.11153.36331.10392.64703.71251.80143.04764.20193.65201.79232.40973.65202.3839
H122.11153.36332.64701.10393.71253.04761.80143.65204.20193.65202.40971.79232.3839
H132.11152.64703.36331.10393.04763.71251.80142.40973.65204.20193.65201.79232.3839
X141.00002.03622.03622.03622.98082.98082.98082.38392.38392.38392.38392.38392.3839

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.626 N1 C2 H8 109.339
N1 C2 H9 109.339 N1 C3 H6 112.626
N1 C3 H10 109.339 N1 C3 H11 109.339
N1 C4 H7 112.626 N1 C4 H12 109.339
N1 C4 H13 109.339 C2 N1 C3 109.451
C2 N1 C4 109.451 C2 N1 X14 109.492
C3 N1 C4 109.451 C3 N1 X14 109.492
C4 N1 X14 109.492 H5 C2 H8 108.453
H5 C2 H9 108.453 H6 C3 H10 108.453
H6 C3 H11 108.453 H7 C4 H12 108.453
H7 C4 H13 108.453 H8 C2 H9 108.545
H10 C3 H11 108.545 H12 C4 H13 108.545
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability