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

using model chemistry: B1B95/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-174.410310
Energy at 298.15K-174.420883
Nuclear repulsion energy139.146906
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 B1B95/6-311G**
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 3076 2953 48.08      
2 A1 2927 2810 210.21      
3 A1 1495 1435 30.25      
4 A1 1475 1416 0.00      
5 A1 1200 1152 22.69      
6 A1 856 822 25.29      
7 A1 337 324 7.37      
8 A2 3119 2994 0.00      
9 A2 1483 1424 0.00      
10 A2 1064 1022 0.00      
11 A2 253 243 0.00      
12 E 3122 2997 46.33      
12 E 3122 2997 46.26      
13 E 3073 2950 35.05      
13 E 3073 2950 35.17      
14 E 2914 2798 51.64      
14 E 2914 2798 51.58      
15 E 1507 1447 10.38      
15 E 1507 1447 10.38      
16 E 1475 1416 9.99      
16 E 1475 1416 9.95      
17 E 1433 1376 0.53      
17 E 1433 1376 0.53      
18 E 1315 1262 14.35      
18 E 1315 1262 14.36      
19 E 1115 1071 9.70      
19 E 1115 1071 9.69      
20 E 1072 1029 17.23      
20 E 1072 1029 17.22      
21 E 412 395 0.00      
21 E 412 395 0.00      
22 E 268 257 0.74      
22 E 268 257 0.74      

Unscaled Zero Point Vibrational Energy (zpe) 26346.6 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 25295.3 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 B1B95/6-311G**
ABC
0.29362 0.29362 0.16658

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.378
C2 0.000 1.377 -0.061
C3 1.193 -0.689 -0.061
C4 -1.193 -0.689 -0.061
H5 0.000 1.478 -1.163
H6 1.280 -0.739 -1.163
H7 -1.280 -0.739 -1.163
H8 -0.883 1.890 0.324
H9 0.883 1.890 0.324
H10 2.078 -0.180 0.324
H11 1.195 -1.710 0.324
H12 -1.195 -1.710 0.324
H13 -2.078 -0.180 0.324

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44551.44551.44552.13442.13442.13442.08672.08672.08672.08672.08672.0867
C21.44552.38542.38541.10602.70702.70701.09151.09152.62553.33263.33262.6255
C31.44552.38542.38542.70701.10602.70703.33262.62551.09151.09152.62553.3326
C41.44552.38542.38542.70702.70701.10602.62553.33263.33262.62551.09151.0915
H52.13441.10602.70702.70702.55922.55921.77801.77803.04603.71463.71463.0460
H62.13442.70701.10602.70702.55922.55923.71463.04601.77801.77803.04603.7146
H72.13442.70702.70701.10602.55922.55923.04603.71463.71463.04601.77801.7780
H82.08671.09153.33262.62551.77803.71463.04601.76623.61304.15643.61302.3902
H92.08671.09152.62553.33261.77803.04603.71461.76622.39023.61304.15643.6130
H102.08672.62551.09153.33263.04601.77803.71463.61302.39021.76623.61304.1564
H112.08673.33261.09152.62553.71461.77803.04604.15643.61301.76622.39023.6130
H122.08673.33262.62551.09153.71463.04601.77803.61304.15643.61302.39021.7662
H132.08672.62553.33261.09153.04603.71461.77802.39023.61304.15643.61301.7662

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.881 N1 C2 H8 109.889
N1 C2 H9 109.889 N1 C3 H6 112.881
N1 C3 H10 109.889 N1 C3 H11 109.889
N1 C4 H7 112.881 N1 C4 H12 109.889
N1 C4 H13 109.889 C2 N1 C3 111.206
C2 N1 C4 111.206 C3 N1 C4 111.206
H5 C2 H8 108.014 H5 C2 H9 108.014
H6 C3 H10 108.014 H6 C3 H11 108.015
H7 C4 H12 108.015 H7 C4 H13 108.014
H8 C2 H9 108.010 H10 C3 H11 108.010
H12 C4 H13 108.010
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.329      
2 C -0.231      
3 C -0.231      
4 C -0.231      
5 H 0.093      
6 H 0.093      
7 H 0.093      
8 H 0.124      
9 H 0.124      
10 H 0.124      
11 H 0.124      
12 H 0.124      
13 H 0.124      


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 -0.512 0.512
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.191 0.000 0.000
y 0.000 -26.191 0.000
z 0.000 0.000 -29.771
Traceless
 xyz
x 1.790 0.000 0.000
y 0.000 1.790 0.000
z 0.000 0.000 -3.579
Polar
3z2-r2-7.159
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 6.954 0.000 0.000
y 0.000 6.953 -0.000
z 0.000 -0.000 6.062


<r2> (average value of r2) Å2
<r2> 89.656
(<r2>)1/2 9.469