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

using model chemistry: CCSD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-174.045646
Energy at 298.15K-174.056349
Nuclear repulsion energy 
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 CCSD/6-31G(2df,p)
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 3122 2952 41.99      
2 A1 3003 2839 118.13      
3 A1 1539 1455 19.78      
4 A1 1517 1434 0.06      
5 A1 1242 1175 15.67      
6 A1 862 815 17.56      
7 A1 373 353 8.52      
8 A2 3162 2989 0.00      
9 A2 1524 1441 0.00      
10 A2 1086 1027 0.00      
11 A2 252 238 0.00      
12 E 3167 2994 35.64      
12 E 3167 2994 35.64      
13 E 3119 2949 23.75      
13 E 3119 2949 23.75      
14 E 2993 2830 32.05      
14 E 2993 2830 32.05      
15 E 1545 1461 6.60      
15 E 1545 1461 6.60      
16 E 1517 1434 7.11      
16 E 1517 1434 7.11      
17 E 1473 1393 1.40      
17 E 1473 1393 1.40      
18 E 1342 1269 11.76      
18 E 1342 1269 11.76      
19 E 1143 1080 9.12      
19 E 1143 1080 9.12      
20 E 1089 1030 15.48      
20 E 1089 1030 15.47      
21 E 428 405 0.04      
21 E 428 405 0.04      
22 E 284 268 0.39      
22 E 284 268 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 26939.4 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 25471.2 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 CCSD/6-31G(2df,p)
ABC
0.29217 0.29217 0.16627

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.390
C2 0.000 1.378 -0.064
C3 1.193 -0.689 -0.064
C4 -1.193 -0.689 -0.064
H5 0.000 1.471 -1.164
H6 1.274 -0.735 -1.164
H7 -1.274 -0.735 -1.164
H8 -0.885 1.891 0.319
H9 0.885 1.891 0.319
H10 2.080 -0.179 0.319
H11 1.195 -1.712 0.319
H12 -1.195 -1.712 0.319
H13 -2.080 -0.179 0.319

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.45051.45051.45052.13962.13962.13962.08902.08902.08902.08902.08902.0890
C21.45052.38622.38621.10422.70142.70141.09241.09242.62613.33473.33472.6261
C31.45052.38622.38622.70141.10422.70143.33472.62611.09241.09242.62613.3347
C41.45052.38622.38622.70142.70141.10422.62613.33473.33472.62611.09241.0924
H52.13961.10422.70142.70142.54722.54721.77761.77763.04113.70903.70903.0411
H62.13962.70141.10422.70142.54722.54723.70903.04111.77761.77763.04113.7090
H72.13962.70142.70141.10422.54722.54723.04113.70903.70903.04111.77761.7776
H82.08901.09243.33472.62611.77763.70903.04111.77013.61614.16023.61612.3901
H92.08901.09242.62613.33471.77763.04113.70901.77012.39013.61614.16023.6161
H102.08902.62611.09243.33473.04111.77763.70903.61612.39011.77013.61614.1602
H112.08903.33471.09242.62613.70901.77763.04114.16023.61611.77012.39013.6161
H122.08903.33472.62611.09243.70903.04111.77763.61614.16023.61612.39011.7701
H132.08902.62613.33471.09243.04113.70901.77762.39013.61614.16023.61611.7701

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.059 N1 C2 H8 109.668
N1 C2 H9 109.668 N1 C3 H6 113.059
N1 C3 H10 109.668 N1 C3 H11 109.668
N1 C4 H7 113.059 N1 C4 H12 109.668
N1 C4 H13 109.668 C2 N1 C3 110.683
C2 N1 C4 110.683 C3 N1 C4 110.683
H5 C2 H8 108.045 H5 C2 H9 108.045
H6 C3 H10 108.045 H6 C3 H11 108.045
H7 C4 H12 108.045 H7 C4 H13 108.045
H8 C2 H9 108.226 H10 C3 H11 108.226
H12 C4 H13 108.226
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability