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

using model chemistry: B3LYP/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3LYP/CEP-121G*
 hartrees
Energy at 0K-32.267496
Energy at 298.15K-32.278064
Nuclear repulsion energy80.857568
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 B3LYP/CEP-121G*
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 3047 2954 61.82      
2 A1 2907 2818 250.94      
3 A1 1511 1465 21.33      
4 A1 1491 1445 0.13      
5 A1 1201 1164 21.44      
6 A1 827 801 23.51      
7 A1 363 352 9.03      
8 A2 3084 2989 0.00      
9 A2 1495 1449 0.00      
10 A2 1063 1030 0.00      
11 A2 246 238 0.00      
12 E 3089 2995 71.42      
12 E 3089 2995 71.50      
13 E 3041 2948 45.54      
13 E 3041 2948 45.53      
14 E 2888 2799 55.22      
14 E 2888 2799 55.19      
15 E 1517 1471 7.98      
15 E 1517 1471 7.98      
16 E 1489 1443 9.80      
16 E 1489 1443 9.79      
17 E 1448 1403 2.18      
17 E 1448 1403 2.18      
18 E 1296 1257 12.67      
18 E 1296 1257 12.67      
19 E 1115 1081 9.53      
19 E 1115 1081 9.53      
20 E 1050 1018 22.72      
20 E 1050 1018 22.72      
21 E 416 403 0.00      
21 E 416 403 0.00      
22 E 270 262 0.70      
22 E 270 262 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 26235.1 cm-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 25432.3 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 B3LYP/CEP-121G*
ABC
0.28609 0.28609 0.16222

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.401
C2 0.000 1.397 -0.048
C3 1.210 -0.698 -0.048
C4 -1.210 -0.698 -0.048
H5 0.000 1.498 -1.155
H6 1.298 -0.749 -1.155
H7 -1.298 -0.749 -1.155
H8 -0.888 1.913 0.339
H9 0.888 1.913 0.339
H10 2.101 -0.188 0.339
H11 1.213 -1.725 0.339
H12 -1.213 -1.725 0.339
H13 -2.101 -0.188 0.339
X14 0.000 0.000 1.401

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.46721.46721.46722.16042.16042.16042.11012.11012.11012.11012.11012.11011.0000
C21.46722.41922.41921.11152.74122.74121.09761.09762.65973.37183.37182.65972.0129
C31.46722.41922.41922.74121.11152.74123.37182.65971.09761.09762.65973.37182.0129
C41.46722.41922.41922.74122.74121.11152.65973.37183.37182.65971.09761.09762.0129
H52.16041.11152.74122.74122.59542.59541.78651.78653.08043.75453.75453.08042.9630
H62.16042.74121.11152.74122.59542.59543.75453.08041.78651.78653.08043.75452.9630
H72.16042.74122.74121.11152.59542.59543.08043.75453.75453.08041.78651.78652.9630
H82.11011.09763.37182.65971.78653.75453.08041.77543.65314.20153.65312.42612.3616
H92.11011.09762.65973.37181.78653.08043.75451.77542.42613.65314.20153.65312.3616
H102.11012.65971.09763.37183.08041.78653.75453.65312.42611.77543.65314.20152.3616
H112.11013.37181.09762.65973.75451.78653.08044.20153.65311.77542.42613.65312.3616
H122.11013.37182.65971.09763.75453.08041.78653.65314.20153.65312.42611.77542.3616
H132.11012.65973.37181.09763.08043.75451.78652.42613.65314.20153.65311.77542.3616
X141.00002.01292.01292.01292.96302.96302.96302.36162.36162.36162.36162.36162.3616

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.089 N1 C2 H8 109.875
N1 C2 H9 109.875 N1 C3 H6 113.089
N1 C3 H10 109.875 N1 C3 H11 109.875
N1 C4 H7 113.089 N1 C4 H12 109.875
N1 C4 H13 109.875 C2 N1 C3 111.056
C2 N1 C4 111.056 C2 N1 X14 107.836
C3 N1 C4 111.056 C3 N1 X14 107.836
C4 N1 X14 107.836 H5 C2 H8 107.946
H5 C2 H9 107.946 H6 C3 H10 107.946
H6 C3 H11 107.946 H7 C4 H12 107.946
H7 C4 H13 107.946 H8 C2 H9 107.955
H10 C3 H11 107.955 H12 C4 H13 107.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.039      
2 C -0.452      
3 C -0.452      
4 C -0.452      
5 H 0.125      
6 H 0.125      
7 H 0.125      
8 H 0.170      
9 H 0.170      
10 H 0.170      
11 H 0.170      
12 H 0.170      
13 H 0.170      


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 -0.573 0.573
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.481 0.000 0.000
y 0.000 -26.481 0.000
z 0.000 0.000 -30.208
Traceless
 xyz
x 1.864 0.000 0.000
y 0.000 1.864 0.000
z 0.000 0.000 -3.727
Polar
3z2-r2-7.455
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 7.155 0.000 0.000
y 0.000 7.156 -0.000
z 0.000 -0.000 6.328


<r2> (average value of r2) Å2
<r2> 79.676
(<r2>)1/2 8.926