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

using model chemistry: B1B95/CEP-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 B1B95/CEP-31G
 hartrees
Energy at 0K-32.134766
Energy at 298.15K-32.145223
Nuclear repulsion energy80.413817
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/CEP-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 3102 2970 95.59      
2 A1 2956 2830 277.17      
3 A1 1511 1446 24.81      
4 A1 1490 1427 7.37      
5 A1 1191 1140 6.22      
6 A1 833 798 21.88      
7 A1 306 293 19.16      
8 A2 3152 3018 0.00      
9 A2 1494 1431 0.00      
10 A2 1064 1018 0.00      
11 A2 248 238 0.00      
12 E 3159 3025 73.65      
12 E 3159 3025 73.57      
13 E 3098 2966 47.99      
13 E 3098 2966 47.89      
14 E 2938 2813 84.39      
14 E 2938 2813 84.32      
15 E 1516 1451 14.61      
15 E 1516 1451 14.64      
16 E 1488 1424 12.61      
16 E 1488 1424 12.60      
17 E 1459 1397 1.52      
17 E 1459 1397 1.52      
18 E 1330 1273 10.33      
18 E 1330 1273 10.37      
19 E 1124 1076 12.95      
19 E 1124 1076 12.95      
20 E 1082 1036 20.06      
20 E 1082 1036 20.07      
21 E 411 394 0.29      
21 E 411 394 0.28      
22 E 250 240 0.55      
22 E 250 240 0.55      

Unscaled Zero Point Vibrational Energy (zpe) 26526.4 cm-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 25399.0 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 B1B95/CEP-31G
ABC
0.28249 0.28249 0.15864

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.341
C2 0.000 1.413 -0.056
C3 1.224 -0.707 -0.056
C4 -1.224 -0.707 -0.056
H5 0.000 1.561 -1.163
H6 1.352 -0.780 -1.163
H7 -1.352 -0.780 -1.163
H8 -0.891 1.916 0.352
H9 0.891 1.916 0.352
H10 2.105 -0.186 0.352
H11 1.214 -1.730 0.352
H12 -1.214 -1.730 0.352
H13 -2.105 -0.186 0.352

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.46781.46781.46782.16722.16722.16722.11342.11342.11342.11342.11342.1134
C21.46782.44772.44771.11652.80422.80421.10151.10152.67513.39393.39392.6751
C31.46782.44772.44772.80421.11652.80423.39392.67511.10151.10152.67513.3939
C41.46782.44772.44772.80422.80421.11652.67513.39393.39392.67511.10151.1015
H52.16721.11652.80422.80422.70332.70331.79261.79263.12683.82033.82033.1268
H62.16722.80421.11652.80422.70332.70333.82033.12681.79261.79263.12683.8203
H72.16722.80422.80421.11652.70332.70333.12683.82033.82033.12681.79261.7926
H82.11341.10153.39392.67511.79263.82033.12681.78213.66044.21023.66042.4280
H92.11341.10152.67513.39391.79263.12683.82031.78212.42803.66044.21023.6604
H102.11342.67511.10153.39393.12681.79263.82033.66042.42801.78213.66044.2102
H112.11343.39391.10152.67513.82031.79263.12684.21023.66041.78212.42803.6604
H122.11343.39392.67511.10153.82033.12681.79263.66044.21023.66042.42801.7821
H132.11342.67513.39391.10153.12683.82031.79262.42803.66044.21023.66041.7821

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.283 N1 C2 H8 109.860
N1 C2 H9 109.860 N1 C3 H6 113.283
N1 C3 H10 109.860 N1 C3 H11 109.860
N1 C4 H7 113.283 N1 C4 H12 109.860
N1 C4 H13 109.860 C2 N1 C3 112.976
C2 N1 C4 112.976 C3 N1 C4 112.976
H5 C2 H8 107.842 H5 C2 H9 107.842
H6 C3 H10 107.842 H6 C3 H11 107.842
H7 C4 H12 107.842 H7 C4 H13 107.842
H8 C2 H9 107.991 H10 C3 H11 107.991
H12 C4 H13 107.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.041      
2 C -0.455      
3 C -0.455      
4 C -0.455      
5 H 0.117      
6 H 0.117      
7 H 0.117      
8 H 0.176      
9 H 0.176      
10 H 0.176      
11 H 0.176      
12 H 0.176      
13 H 0.176      


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 -1.026 1.026
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.421 0.000 0.000
y 0.000 -25.421 0.000
z 0.000 0.000 -29.265
Traceless
 xyz
x 1.922 0.000 0.000
y 0.000 1.922 0.000
z 0.000 0.000 -3.844
Polar
3z2-r2-7.688
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 5.802 0.000 0.000
y 0.000 5.798 0.000
z 0.000 0.000 4.966


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000