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

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-174.375219
Energy at 298.15K-174.385729
Nuclear repulsion energy137.124872
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 BLYP/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 2991 2968 44.61      
2 A1 2845 2823 205.45      
3 A1 1479 1468 13.51      
4 A1 1456 1445 0.82      
5 A1 1178 1169 12.44      
6 A1 796 790 19.42      
7 A1 347 345 8.77      
8 A2 3030 3006 0.00      
9 A2 1466 1454 0.00      
10 A2 1045 1037 0.00      
11 A2 260 258 0.00      
12 E 3035 3011 53.02      
12 E 3035 3011 53.03      
13 E 2986 2963 35.93      
13 E 2986 2963 35.95      
14 E 2826 2804 54.54      
14 E 2826 2804 54.55      
15 E 1488 1476 4.08      
15 E 1488 1476 4.08      
16 E 1455 1444 11.14      
16 E 1455 1444 11.15      
17 E 1414 1403 4.27      
17 E 1414 1403 4.27      
18 E 1264 1254 9.47      
18 E 1264 1254 9.47      
19 E 1094 1085 8.57      
19 E 1094 1085 8.56      
20 E 1023 1015 24.04      
20 E 1023 1015 24.04      
21 E 411 408 0.01      
21 E 411 408 0.01      
22 E 269 267 0.68      
22 E 269 267 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 25708.6 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 25510.6 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 BLYP/6-31G**
ABC
0.28461 0.28461 0.16118

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.379
C2 0.000 1.401 -0.063
C3 1.213 -0.700 -0.063
C4 -1.213 -0.700 -0.063
H5 0.000 1.519 -1.173
H6 1.316 -0.760 -1.173
H7 -1.316 -0.760 -1.173
H8 -0.892 1.914 0.332
H9 0.892 1.914 0.332
H10 2.104 -0.185 0.332
H11 1.212 -1.729 0.332
H12 -1.212 -1.729 0.332
H13 -2.104 -0.185 0.332
X14 0.000 0.000 1.379

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.46881.46881.46882.17182.17182.17182.11212.11212.11212.11212.11212.11211.0000
C21.46882.42632.42631.11652.76272.76271.10191.10192.66343.37963.37962.66342.0100
C31.46882.42632.42632.76271.11652.76273.37962.66341.10191.10192.66343.37962.0100
C41.46882.42632.42632.76272.76271.11652.66343.37963.37962.66341.10191.10192.0100
H52.17181.11652.76272.76272.63182.63181.79291.79293.09713.77983.77983.09712.9699
H62.17182.76271.11652.76272.63182.63183.77983.09711.79291.79293.09713.77982.9699
H72.17182.76272.76271.11652.63182.63183.09713.77983.77983.09711.79291.79292.9699
H82.11211.10193.37962.66341.79293.77983.09711.78383.65744.20703.65742.42332.3570
H92.11211.10192.66343.37961.79293.09713.77981.78382.42333.65744.20703.65742.3570
H102.11212.66341.10193.37963.09711.79293.77983.65742.42331.78383.65744.20702.3570
H112.11213.37961.10192.66343.77981.79293.09714.20703.65741.78382.42333.65742.3570
H122.11213.37962.66341.10193.77983.09711.79293.65744.20703.65742.42331.78382.3570
H132.11212.66343.37961.10193.09713.77981.79292.42333.65744.20703.65741.78382.3570
X141.00002.01002.01002.01002.96992.96992.96992.35702.35702.35702.35702.35702.3570

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.592 N1 C2 H8 109.671
N1 C2 H9 109.671 N1 C3 H6 113.592
N1 C3 H10 109.671 N1 C3 H11 109.671
N1 C4 H7 113.592 N1 C4 H12 109.671
N1 C4 H13 109.671 C2 N1 C3 111.375
C2 N1 C4 111.375 C2 N1 X14 107.493
C3 N1 C4 111.375 C3 N1 X14 107.493
C4 N1 X14 107.493 H5 C2 H8 107.834
H5 C2 H9 107.834 H6 C3 H10 107.834
H6 C3 H11 107.834 H7 C4 H12 107.834
H7 C4 H13 107.834 H8 C2 H9 108.075
H10 C3 H11 108.075 H12 C4 H13 108.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.346      
2 C -0.132      
3 C -0.132      
4 C -0.132      
5 H 0.064      
6 H 0.064      
7 H 0.064      
8 H 0.092      
9 H 0.092      
10 H 0.092      
11 H 0.092      
12 H 0.092      
13 H 0.092      


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 -0.521 0.521
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.174 0.000 0.000
y 0.000 -26.174 0.000
z 0.000 0.000 -29.550
Traceless
 xyz
x 1.688 0.000 0.000
y 0.000 1.688 0.000
z 0.000 0.000 -3.376
Polar
3z2-r2-6.753
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 91.914
(<r2>)1/2 9.587