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

using model chemistry: HF/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 HF/6-31G
 hartrees
Energy at 0K-173.189701
Energy at 298.15K-173.200397
Nuclear repulsion energy138.247195
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/6-31G
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 3237 2923 72.26      
2 A1 3109 2807 199.72      
3 A1 1667 1505 21.20      
4 A1 1644 1484 1.98      
5 A1 1326 1197 19.31      
6 A1 868 784 18.20      
7 A1 334 301 19.97      
8 A2 3271 2954 0.00      
9 A2 1656 1496 0.00      
10 A2 1181 1066 0.00      
11 A2 248 224 0.00      
12 E 3280 2961 63.38      
12 E 3280 2961 63.38      
13 E 3229 2915 36.61      
13 E 3229 2915 36.61      
14 E 3096 2795 46.45      
14 E 3096 2795 46.45      
15 E 1674 1512 6.85      
15 E 1674 1512 6.85      
16 E 1647 1487 10.16      
16 E 1647 1487 10.16      
17 E 1606 1450 0.11      
17 E 1606 1450 0.11      
18 E 1447 1307 14.59      
18 E 1447 1307 14.59      
19 E 1235 1116 11.05      
19 E 1235 1116 11.05      
20 E 1151 1039 30.01      
20 E 1151 1039 30.01      
21 E 457 413 0.15      
21 E 457 413 0.15      
22 E 249 225 1.04      
22 E 249 225 1.04      

Unscaled Zero Point Vibrational Energy (zpe) 28340.4 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 25588.6 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 HF/6-31G
ABC
0.28757 0.28757 0.16030

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.304
C2 0.000 1.408 -0.051
C3 1.220 -0.704 -0.051
C4 -1.220 -0.704 -0.051
H5 0.000 1.576 -1.132
H6 1.365 -0.788 -1.132
H7 -1.365 -0.788 -1.132
H8 -0.875 1.890 0.365
H9 0.875 1.890 0.365
H10 2.075 -0.187 0.365
H11 1.199 -1.703 0.365
H12 -1.199 -1.703 0.365
H13 -2.075 -0.187 0.365
X14 0.000 0.000 1.304

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.45251.45251.45252.13242.13242.13242.08392.08392.08392.08392.08392.08391.0000
C21.45252.43942.43941.09382.80302.80301.08231.08232.64993.36053.36052.64991.9545
C31.45252.43942.43942.80301.09382.80303.36052.64991.08231.08232.64993.36051.9545
C41.45252.43942.43942.80302.80301.09382.64993.36053.36052.64991.08231.08231.9545
H52.13241.09382.80302.80302.73032.73031.76201.76203.10693.79913.79913.10692.9016
H62.13242.80301.09382.80302.73032.73033.79913.10691.76201.76203.10693.79912.9016
H72.13242.80302.80301.09382.73032.73033.10693.79913.79913.10691.76201.76202.9016
H82.08391.08233.36052.64991.76203.79913.10691.75093.60804.14933.60802.39842.2851
H92.08391.08232.64993.36051.76203.10693.79911.75092.39843.60804.14933.60802.2851
H102.08392.64991.08233.36053.10691.76203.79913.60802.39841.75093.60804.14932.2851
H112.08393.36051.08232.64993.79911.76203.10694.14933.60801.75092.39843.60802.2851
H122.08393.36052.64991.08233.79913.10691.76203.60804.14933.60802.39841.75092.2851
H132.08392.64993.36051.08233.10693.79911.76202.39843.60804.14933.60801.75092.2851
X141.00001.95451.95451.95452.90162.90162.90162.28512.28512.28512.28512.28512.2851

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.985 N1 C2 H8 109.738
N1 C2 H9 109.738 N1 C3 H6 112.985
N1 C3 H10 109.738 N1 C3 H11 109.738
N1 C4 H7 112.985 N1 C4 H12 109.738
N1 C4 H13 109.738 C2 N1 C3 114.225
C2 N1 C4 114.225 C2 N1 X14 104.152
C3 N1 C4 114.225 C3 N1 X14 104.152
C4 N1 X14 104.152 H5 C2 H8 108.129
H5 C2 H9 108.129 H6 C3 H10 108.129
H6 C3 H11 108.129 H7 C4 H12 108.129
H7 C4 H13 108.129 H8 C2 H9 107.981
H10 C3 H11 107.981 H12 C4 H13 107.981
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.654 -0.556    
2 C -0.225 0.049    
3 C -0.225 0.066    
4 C -0.225 0.066    
5 H 0.122 0.035    
6 H 0.122 0.031    
7 H 0.122 0.031    
8 H 0.160 0.049    
9 H 0.160 0.049    
10 H 0.160 0.045    
11 H 0.160 0.045    
12 H 0.160 0.045    
13 H 0.160 0.045    


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 -0.825 0.825
CHELPG 0.000 0.005 -0.900 0.900
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.060 0.000 0.000
y 0.000 -26.060 0.000
z 0.000 0.000 -30.012
Traceless
 xyz
x 1.976 0.000 0.000
y 0.000 1.976 0.000
z 0.000 0.000 -3.952
Polar
3z2-r2-7.904
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 5.924 0.000 0.000
y 0.000 5.924 0.000
z 0.000 0.000 5.079


<r2> (average value of r2) Å2
<r2> 91.628
(<r2>)1/2 9.572