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

using model chemistry: B97D3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-174.381429
Energy at 298.15K-174.392002
HF Energy-174.381429
Nuclear repulsion energy137.889498
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 B97D3/6-31+G**
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 3018 2966 49.18      
2 A1 2862 2812 251.74      
3 A1 1479 1453 25.77      
4 A1 1457 1432 0.02      
5 A1 1180 1160 25.78      
6 A1 814 800 27.49      
7 A1 369 363 10.70      
8 A2 3064 3012 0.00      
9 A2 1462 1436 0.00      
10 A2 1049 1031 0.00      
11 A2 250 246 0.00      
12 E 3068 3015 51.34      
12 E 3068 3015 51.33      
13 E 3015 2963 41.93      
13 E 3015 2963 41.94      
14 E 2841 2792 75.86      
14 E 2841 2792 75.85      
15 E 1485 1460 10.40      
15 E 1485 1460 10.41      
16 E 1456 1431 8.54      
16 E 1456 1431 8.54      
17 E 1415 1390 1.57      
17 E 1415 1390 1.57      
18 E 1275 1253 13.00      
18 E 1275 1253 13.00      
19 E 1099 1081 7.00      
19 E 1099 1081 6.99      
20 E 1036 1019 24.33      
20 E 1036 1019 24.34      
21 E 419 412 0.00      
21 E 419 412 0.00      
22 E 275 270 0.63      
22 E 275 270 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 25885.3 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 25440.0 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 B97D3/6-31+G**
ABC
0.28810 0.28810 0.16339

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.381
C2 0.000 1.392 -0.062
C3 1.205 -0.696 -0.062
C4 -1.205 -0.696 -0.062
H5 0.000 1.492 -1.172
H6 1.292 -0.746 -1.172
H7 -1.292 -0.746 -1.172
H8 -0.890 1.904 0.327
H9 0.890 1.904 0.327
H10 2.094 -0.181 0.327
H11 1.204 -1.723 0.327
H12 -1.204 -1.723 0.327
H13 -2.094 -0.181 0.327

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.46051.46051.46052.15312.15312.15312.10242.10242.10242.10242.10242.1024
C21.46052.41062.41061.11412.73332.73331.09841.09842.64753.36193.36192.6475
C31.46052.41062.41062.73331.11412.73333.36192.64751.09841.09842.64753.3619
C41.46052.41062.41062.73332.73331.11412.64753.36193.36192.64751.09841.0984
H52.15311.11412.73332.73332.58422.58421.79141.79143.07083.74583.74583.0708
H62.15312.73331.11412.73332.58422.58423.74583.07081.79141.79143.07083.7458
H72.15312.73332.73331.11412.58422.58423.07083.74583.74583.07081.79141.7914
H82.10241.09843.36192.64751.79143.74583.07081.78073.64034.18793.64032.4072
H92.10241.09842.64753.36191.79143.07083.74581.78072.40723.64034.18793.6403
H102.10242.64751.09843.36193.07081.79143.74583.64032.40721.78073.64034.1879
H112.10243.36191.09842.64753.74581.79143.07084.18793.64031.78072.40723.6403
H122.10243.36192.64751.09843.74583.07081.79143.64034.18793.64032.40721.7807
H132.10242.64753.36191.09843.07083.74581.79142.40723.64034.18793.64031.7807

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.880 N1 C2 H8 109.774
N1 C2 H9 109.774 N1 C3 H6 112.880
N1 C3 H10 109.774 N1 C3 H11 109.774
N1 C4 H7 112.880 N1 C4 H12 109.774
N1 C4 H13 109.774 C2 N1 C3 111.477
C2 N1 C4 111.477 C3 N1 C4 111.477
H5 C2 H8 108.043 H5 C2 H9 108.043
H6 C3 H10 108.043 H6 C3 H11 108.043
H7 C4 H12 108.043 H7 C4 H13 108.043
H8 C2 H9 108.198 H10 C3 H11 108.199
H12 C4 H13 108.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.085      
2 C -0.387      
3 C -0.387      
4 C -0.387      
5 H 0.128      
6 H 0.128      
7 H 0.128      
8 H 0.143      
9 H 0.143      
10 H 0.143      
11 H 0.143      
12 H 0.143      
13 H 0.143      


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 -0.535 0.535
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.586 0.000 0.000
y 0.000 -26.586 0.000
z 0.000 0.000 -30.645
Traceless
 xyz
x 2.030 0.000 0.000
y 0.000 2.030 0.000
z 0.000 0.000 -4.060
Polar
3z2-r2-8.119
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 7.562 0.000 0.000
y 0.000 7.563 -0.000
z 0.000 -0.000 7.045


<r2> (average value of r2) Å2
<r2> 91.344
(<r2>)1/2 9.557