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

using model chemistry: HSEh1PBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HSEh1PBE/3-21G
 hartrees
Energy at 0K-173.318161
Energy at 298.15K-173.328816
HF Energy-173.318161
Nuclear repulsion energy137.616567
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 HSEh1PBE/3-21G
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 3094 2981 46.36      
2 A1 2955 2846 157.97      
3 A1 1567 1510 34.87      
4 A1 1518 1462 0.17      
5 A1 1221 1176 5.01      
6 A1 817 787 18.53      
7 A1 329 317 14.17      
8 A2 3137 3022 0.00      
9 A2 1557 1500 0.00      
10 A2 1081 1042 0.00      
11 A2 288 277 0.00      
12 E 3143 3028 36.44      
12 E 3143 3028 36.44      
13 E 3090 2977 24.92      
13 E 3090 2977 24.91      
14 E 2941 2833 41.59      
14 E 2941 2833 41.58      
15 E 1578 1520 8.22      
15 E 1578 1520 8.22      
16 E 1544 1487 15.16      
16 E 1544 1487 15.16      
17 E 1479 1425 0.80      
17 E 1479 1425 0.80      
18 E 1313 1265 4.66      
18 E 1313 1265 4.67      
19 E 1146 1104 11.29      
19 E 1146 1104 11.29      
20 E 1068 1028 24.09      
20 E 1068 1028 24.09      
21 E 422 407 0.21      
21 E 422 407 0.21      
22 E 277 266 0.96      
22 E 277 266 0.96      

Unscaled Zero Point Vibrational Energy (zpe) 26782.4 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 25799.5 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 HSEh1PBE/3-21G
ABC
0.28634 0.28634 0.16195

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.372
C2 0.000 1.400 -0.062
C3 1.212 -0.700 -0.062
C4 -1.212 -0.700 -0.062
H5 0.000 1.512 -1.165
H6 1.310 -0.756 -1.165
H7 -1.310 -0.756 -1.165
H8 -0.889 1.902 0.335
H9 0.889 1.902 0.335
H10 2.091 -0.181 0.335
H11 1.202 -1.721 0.335
H12 -1.202 -1.721 0.335
H13 -2.091 -0.181 0.335

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.46561.46561.46562.15642.15642.15642.09942.09942.09942.09942.09942.0994
C21.46562.42442.42441.10852.75302.75301.09541.09542.65153.36753.36752.6515
C31.46562.42442.42442.75301.10852.75303.36752.65151.09541.09542.65153.3675
C41.46562.42442.42442.75302.75301.10852.65153.36753.36752.65151.09541.0954
H52.15641.10852.75302.75302.61922.61921.78681.78683.08083.76133.76133.0808
H62.15642.75301.10852.75302.61922.61923.76133.08081.78681.78683.08083.7613
H72.15642.75302.75301.10852.61922.61923.08083.76133.76133.08081.78681.7868
H82.09941.09543.36752.65151.78683.76133.08081.77763.63584.18263.63582.4049
H92.09941.09542.65153.36751.78683.08083.76131.77762.40493.63584.18263.6358
H102.09942.65151.09543.36753.08081.78683.76133.63582.40491.77763.63584.1826
H112.09943.36751.09542.65153.76131.78683.08084.18263.63581.77762.40493.6358
H122.09943.36752.65151.09543.76133.08081.78683.63584.18263.63582.40491.7776
H132.09942.65153.36751.09543.08083.76131.78682.40493.63584.18263.63581.7776

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.068 N1 C2 H8 109.270
N1 C2 H9 109.270 N1 C3 H6 113.068
N1 C3 H10 109.270 N1 C3 H11 109.270
N1 C4 H7 113.068 N1 C4 H12 109.270
N1 C4 H13 109.270 C2 N1 C3 111.603
C2 N1 C4 111.603 C3 N1 C4 111.603
H5 C2 H8 108.332 H5 C2 H9 108.332
H6 C3 H10 108.332 H6 C3 H11 108.332
H7 C4 H12 108.332 H7 C4 H13 108.332
H8 C2 H9 108.466 H10 C3 H11 108.466
H12 C4 H13 108.466
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability