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

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-173.303292
Energy at 298.15K-173.314156
Nuclear repulsion energy139.328194
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 HF/6-311G*
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 3223 2914 71.48      
2 A1 3102 2806 239.13      
3 A1 1645 1488 21.57      
4 A1 1629 1473 0.06      
5 A1 1329 1202 28.56      
6 A1 901 815 21.63      
7 A1 388 351 10.92      
8 A2 3248 2937 0.00      
9 A2 1628 1472 0.00      
10 A2 1170 1058 0.00      
11 A2 254 230 0.00      
12 E 3257 2945 86.57      
12 E 3257 2945 86.57      
13 E 3212 2905 48.09      
13 E 3212 2905 48.09      
14 E 3085 2790 42.04      
14 E 3085 2790 42.04      
15 E 1649 1492 9.75      
15 E 1649 1492 9.75      
16 E 1623 1467 6.90      
16 E 1623 1467 6.90      
17 E 1583 1432 3.60      
17 E 1583 1432 3.60      
18 E 1439 1302 19.11      
18 E 1439 1302 19.11      
19 E 1224 1107 9.05      
19 E 1224 1107 9.05      
20 E 1149 1039 25.42      
20 E 1149 1039 25.42      
21 E 458 414 0.01      
21 E 458 414 0.01      
22 E 285 258 0.73      
22 E 285 258 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 28220.9 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 25523.0 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 HF/6-311G*
ABC
0.29359 0.29359 0.16577

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.362
C2 0.000 1.382 -0.059
C3 1.197 -0.691 -0.059
C4 -1.197 -0.691 -0.059
H5 0.000 1.497 -1.149
H6 1.296 -0.748 -1.149
H7 -1.296 -0.748 -1.149
H8 -0.875 1.888 0.330
H9 0.875 1.888 0.330
H10 2.073 -0.186 0.330
H11 1.197 -1.702 0.330
H12 -1.197 -1.702 0.330
H13 -2.073 -0.186 0.330
X14 0.000 0.000 1.362

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.44461.44461.44462.12642.12642.12642.08142.08142.08142.08142.08142.08141.0000
C21.44462.39322.39321.09532.72082.72081.08371.08372.62783.33103.33102.62781.9823
C31.44462.39322.39322.72081.09532.72083.33102.62781.08371.08372.62783.33101.9823
C41.44462.39322.39322.72082.72081.09532.62783.33103.33102.62781.08371.08371.9823
H52.12641.09532.72082.72082.59202.59201.76241.76243.05183.72183.72183.05182.9229
H62.12642.72081.09532.72082.59202.59203.72183.05181.76241.76243.05183.72182.9229
H72.12642.72082.72081.09532.59202.59203.05183.72183.72183.05181.76241.76242.9229
H82.08141.08373.33102.62781.76243.72183.05181.75093.60474.14573.60472.39482.3230
H92.08141.08372.62783.33101.76243.05183.72181.75092.39483.60474.14573.60472.3230
H102.08142.62781.08373.33103.05181.76243.72183.60472.39481.75093.60474.14572.3230
H112.08143.33101.08372.62783.72181.76243.05184.14573.60471.75092.39483.60472.3230
H122.08143.33102.62781.08373.72183.05181.76243.60474.14573.60472.39481.75092.3230
H132.08142.62783.33101.08373.05183.72181.76242.39483.60474.14573.60471.75092.3230
X141.00001.98231.98231.98232.92292.92292.92292.32302.32302.32302.32302.32302.3230

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.980 N1 C2 H8 110.004
N1 C2 H9 110.004 N1 C3 H6 112.980
N1 C3 H10 110.004 N1 C3 H11 110.004
N1 C4 H7 112.980 N1 C4 H12 110.004
N1 C4 H13 110.004 C2 N1 C3 111.858
C2 N1 C4 111.858 C2 N1 X14 106.964
C3 N1 C4 111.858 C3 N1 X14 106.964
C4 N1 X14 106.964 H5 C2 H8 107.959
H5 C2 H9 107.959 H6 C3 H10 107.959
H6 C3 H11 107.959 H7 C4 H12 107.959
H7 C4 H13 107.959 H8 C2 H9 107.769
H10 C3 H11 107.769 H12 C4 H13 107.769
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.373 -0.349   -0.206
2 C -0.475 -0.046   -0.338
3 C -0.475 -0.095   -0.309
4 C -0.475 -0.095   -0.263
5 H 0.178 0.044   0.121
6 H 0.178 0.055   0.113
7 H 0.178 0.055   0.105
8 H 0.211 0.063   0.141
9 H 0.211 0.063   0.137
10 H 0.211 0.076   0.133
11 H 0.211 0.076   0.131
12 H 0.211 0.076   0.116
13 H 0.211 0.076   0.119


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 -0.659 0.659
CHELPG        
AIM        
ESP 0.010 0.014 0.739 0.739


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.392 0.000 0.000
y 0.000 -26.392 0.000
z 0.000 0.000 -29.777
Traceless
 xyz
x 1.692 0.000 0.000
y 0.000 1.692 0.000
z 0.000 0.000 -3.385
Polar
3z2-r2-6.770
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 6.239 0.000 0.000
y 0.000 6.239 0.000
z 0.000 0.000 5.459


<r2> (average value of r2) Å2
<r2> 89.851
(<r2>)1/2 9.479