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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G*
 hartrees
Energy at 0K-174.268431
Energy at 298.15K-174.279093
Nuclear repulsion energy138.966773
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/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 3101 2949 46.91      
2 A1 2961 2816 175.28      
3 A1 1532 1457 23.48      
4 A1 1508 1434 0.69      
5 A1 1226 1166 15.17      
6 A1 869 826 21.27      
7 A1 358 340 9.02      
8 A2 3146 2992 0.00      
9 A2 1515 1441 0.00      
10 A2 1081 1029 0.00      
11 A2 265 252 0.00      
12 E 3150 2996 44.74      
12 E 3150 2996 44.75      
13 E 3098 2947 32.61      
13 E 3098 2947 32.60      
14 E 2946 2802 47.98      
14 E 2946 2802 47.98      
15 E 1540 1465 8.73      
15 E 1540 1465 8.73      
16 E 1507 1433 11.17      
16 E 1507 1433 11.17      
17 E 1464 1392 0.90      
17 E 1464 1392 0.90      
18 E 1338 1273 14.63      
18 E 1338 1273 14.64      
19 E 1138 1082 10.84      
19 E 1138 1082 10.85      
20 E 1091 1037 17.91      
20 E 1091 1037 17.91      
21 E 428 407 0.03      
21 E 428 407 0.03      
22 E 280 267 0.71      
22 E 280 267 0.71      

Unscaled Zero Point Vibrational Energy (zpe) 26761.8 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 25450.5 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/6-31G*
ABC
0.29303 0.29303 0.16624

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.376
C2 0.000 1.378 -0.061
C3 1.193 -0.689 -0.061
C4 -1.193 -0.689 -0.061
H5 0.000 1.486 -1.165
H6 1.287 -0.743 -1.165
H7 -1.287 -0.743 -1.165
H8 -0.886 1.891 0.328
H9 0.886 1.891 0.328
H10 2.081 -0.178 0.328
H11 1.194 -1.713 0.328
H12 -1.194 -1.713 0.328
H13 -2.081 -0.178 0.328

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44561.44561.44562.14062.14062.14062.08862.08862.08862.08862.08862.0886
C21.44562.38682.38681.10892.71542.71541.09541.09542.62683.33643.33642.6268
C31.44562.38682.38682.71541.10892.71543.33642.62681.09541.09542.62683.3364
C41.44562.38682.38682.71542.71541.10892.62683.33643.33642.62681.09541.0954
H52.14061.10892.71542.71542.57412.57411.78271.78273.05383.72683.72683.0538
H62.14062.71541.10892.71542.57412.57413.72683.05381.78271.78273.05383.7268
H72.14062.71542.71541.10892.57412.57413.05383.72683.72683.05381.78271.7827
H82.08861.09543.33642.62681.78273.72683.05381.77273.61674.16103.61672.3883
H92.08861.09542.62683.33641.78273.05383.72681.77272.38833.61674.16103.6167
H102.08862.62681.09543.33643.05381.78273.72683.61672.38831.77273.61674.1610
H112.08863.33641.09542.62683.72681.78273.05384.16103.61671.77272.38833.6167
H122.08863.33642.62681.09543.72683.05381.78273.61674.16103.61672.38831.7727
H132.08862.62683.33641.09543.05383.72681.78272.38833.61674.16103.61671.7727

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.187 N1 C2 H8 109.794
N1 C2 H9 109.794 N1 C3 H6 113.187
N1 C3 H10 109.794 N1 C3 H11 109.794
N1 C4 H7 113.187 N1 C4 H12 109.794
N1 C4 H13 109.794 C2 N1 C3 111.283
C2 N1 C4 111.283 C3 N1 C4 111.283
H5 C2 H8 107.943 H5 C2 H9 107.943
H6 C3 H10 107.943 H6 C3 H11 107.943
H7 C4 H12 107.943 H7 C4 H13 107.943
H8 C2 H9 108.028 H10 C3 H11 108.028
H12 C4 H13 108.028
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.368      
2 C -0.360      
3 C -0.360      
4 C -0.360      
5 H 0.137      
6 H 0.137      
7 H 0.137      
8 H 0.173      
9 H 0.173      
10 H 0.173      
11 H 0.173      
12 H 0.173      
13 H 0.173      


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 -0.604 0.604
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.875 0.000 0.000
y 0.000 -25.875 0.000
z 0.000 0.000 -29.375
Traceless
 xyz
x 1.750 0.000 0.000
y 0.000 1.750 0.000
z 0.000 0.000 -3.500
Polar
3z2-r2-7.001
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 6.342 0.000 0.000
y 0.000 6.342 -0.000
z 0.000 -0.000 5.394


<r2> (average value of r2) Å2
<r2> 89.630
(<r2>)1/2 9.467