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

using model chemistry: B1B95/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-174.363685
Energy at 298.15K-174.374297
Nuclear repulsion energy139.168970
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 B1B95/6-31G*
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 3107 2950 47.87      
2 A1 2968 2818 176.65      
3 A1 1532 1454 23.14      
4 A1 1507 1431 0.19      
5 A1 1223 1161 17.23      
6 A1 868 824 21.60      
7 A1 342 325 7.92      
8 A2 3152 2993 0.00      
9 A2 1518 1441 0.00      
10 A2 1080 1025 0.00      
11 A2 264 250 0.00      
12 E 3156 2996 45.05      
12 E 3156 2996 44.99      
13 E 3105 2948 33.39      
13 E 3105 2948 33.30      
14 E 2956 2806 47.19      
14 E 2956 2806 47.15      
15 E 1541 1463 8.00      
15 E 1541 1463 8.00      
16 E 1510 1433 11.03      
16 E 1510 1433 11.00      
17 E 1464 1390 1.30      
17 E 1464 1390 1.31      
18 E 1336 1269 15.40      
18 E 1336 1269 15.42      
19 E 1136 1078 10.99      
19 E 1136 1078 10.99      
20 E 1089 1034 17.27      
20 E 1089 1034 17.26      
21 E 420 399 0.03      
21 E 420 399 0.03      
22 E 274 261 0.68      
22 E 274 260 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 26767.3 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 25410.2 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 B1B95/6-31G*
ABC
0.29383 0.29383 0.16675

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.377
C2 0.000 1.376 -0.062
C3 1.192 -0.688 -0.062
C4 -1.192 -0.688 -0.062
H5 0.000 1.481 -1.163
H6 1.282 -0.740 -1.163
H7 -1.282 -0.740 -1.163
H8 -0.885 1.888 0.326
H9 0.885 1.888 0.326
H10 2.078 -0.178 0.326
H11 1.193 -1.710 0.326
H12 -1.193 -1.710 0.326
H13 -2.078 -0.178 0.326

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44451.44451.44452.13662.13662.13662.08582.08582.08582.08582.08582.0858
C21.44452.38362.38361.10632.70862.70861.09301.09302.62333.33153.33152.6233
C31.44452.38362.38362.70861.10632.70863.33152.62331.09301.09302.62333.3315
C41.44452.38362.38362.70862.70861.10632.62333.33153.33152.62331.09301.0930
H52.13661.10632.70862.70862.56442.56441.77911.77913.04693.71763.71763.0469
H62.13662.70861.10632.70862.56442.56443.71763.04691.77911.77913.04693.7176
H72.13662.70862.70861.10632.56442.56443.04693.71763.71763.04691.77911.7791
H82.08581.09303.33152.62331.77913.71763.04691.76913.61164.15503.61162.3859
H92.08581.09302.62333.33151.77913.04693.71761.76912.38593.61164.15503.6116
H102.08582.62331.09303.33153.04691.77913.71763.61162.38591.76913.61164.1550
H112.08583.33151.09302.62333.71761.77913.04694.15503.61161.76912.38593.6116
H122.08583.33152.62331.09303.71763.04691.77913.61164.15503.61162.38591.7691
H132.08582.62333.33151.09303.04693.71761.77912.38593.61164.15503.61161.7691

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.109 N1 C2 H8 109.790
N1 C2 H9 109.790 N1 C3 H6 113.109
N1 C3 H10 109.790 N1 C3 H11 109.790
N1 C4 H7 113.109 N1 C4 H12 109.790
N1 C4 H13 109.790 C2 N1 C3 111.188
C2 N1 C4 111.188 C3 N1 C4 111.188
H5 C2 H8 107.978 H5 C2 H9 107.978
H6 C3 H10 107.978 H6 C3 H11 107.978
H7 C4 H12 107.978 H7 C4 H13 107.978
H8 C2 H9 108.048 H10 C3 H11 108.048
H12 C4 H13 108.048
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.378      
2 C -0.335      
3 C -0.335      
4 C -0.335      
5 H 0.130      
6 H 0.130      
7 H 0.130      
8 H 0.166      
9 H 0.166      
10 H 0.166      
11 H 0.166      
12 H 0.166      
13 H 0.166      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.608 0.608
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.812 0.000 0.000
y 0.000 -25.812 0.000
z 0.000 0.000 -29.290
Traceless
 xyz
x 1.739 0.000 0.000
y 0.000 1.739 0.000
z 0.000 0.000 -3.478
Polar
3z2-r2-6.956
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.322 0.000 0.000
y 0.000 6.321 0.000
z 0.000 0.000 5.375


<r2> (average value of r2) Å2
<r2> 89.357
(<r2>)1/2 9.453