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

using model chemistry: HF/3-21G*

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/3-21G*
 hartrees
Energy at 0K-172.310270
Energy at 298.15K-172.321033
Nuclear repulsion energy137.837426
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/3-21G*
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 3230 2916 61.67      
2 A1 3118 2814 162.44      
3 A1 1685 1521 23.38      
4 A1 1642 1482 0.16      
5 A1 1324 1195 11.38      
6 A1 838 756 16.65      
7 A1 339 306 20.00      
8 A2 3257 2940 0.00      
9 A2 1676 1513 0.00      
10 A2 1171 1057 0.00      
11 A2 278 251 0.00      
12 E 3266 2948 56.11      
12 E 3266 2948 56.11      
13 E 3222 2908 30.04      
13 E 3222 2908 30.04      
14 E 3107 2804 31.22      
14 E 3107 2804 31.22      
15 E 1694 1529 5.21      
15 E 1694 1529 5.21      
16 E 1665 1503 10.72      
16 E 1665 1503 10.72      
17 E 1602 1446 0.23      
17 E 1602 1446 0.23      
18 E 1416 1278 7.45      
18 E 1416 1278 7.45      
19 E 1234 1114 11.24      
19 E 1234 1114 11.24      
20 E 1125 1015 31.11      
20 E 1125 1015 31.11      
21 E 448 405 0.28      
21 E 448 405 0.28      
22 E 270 243 0.90      
22 E 270 243 0.90      

Unscaled Zero Point Vibrational Energy (zpe) 28327.5 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 25568.4 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/3-21G*
ABC
0.28589 0.28589 0.16020

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.337
C2 0.000 1.410 -0.057
C3 1.221 -0.705 -0.057
C4 -1.221 -0.705 -0.057
H5 0.000 1.547 -1.141
H6 1.340 -0.774 -1.141
H7 -1.340 -0.774 -1.141
H8 -0.878 1.897 0.349
H9 0.878 1.897 0.349
H10 2.082 -0.189 0.349
H11 1.204 -1.709 0.349
H12 -1.204 -1.709 0.349
H13 -2.082 -0.189 0.349
X14 0.000 0.000 1.337

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.46391.46391.46392.13972.13972.13972.09072.09072.09072.09072.09072.09071.0000
C21.46392.44212.44211.09302.78192.78191.08301.08302.65623.36783.36782.65621.9825
C31.46392.44212.44212.78191.09302.78193.36782.65621.08301.08302.65623.36781.9825
C41.46392.44212.44212.78192.78191.09302.65623.36783.36782.65621.08301.08301.9825
H52.13971.09302.78192.78192.67992.67991.76461.76463.09343.77803.77803.09342.9213
H62.13972.78191.09302.78192.67992.67993.77803.09341.76461.76463.09343.77802.9213
H72.13972.78192.78191.09302.67992.67993.09343.77803.77803.09341.76461.76462.9213
H82.09071.08303.36782.65621.76463.77803.09341.75553.62114.16433.62112.40872.3123
H92.09071.08302.65623.36781.76463.09343.77801.75552.40873.62114.16433.62112.3123
H102.09072.65621.08303.36783.09341.76463.77803.62112.40871.75553.62114.16432.3123
H112.09073.36781.08302.65623.77801.76463.09344.16433.62111.75552.40873.62112.3123
H122.09073.36782.65621.08303.77803.09341.76463.62114.16433.62112.40871.75552.3123
H132.09072.65623.36781.08303.09343.77801.76462.40873.62114.16433.62111.75552.3123
X141.00001.98251.98251.98252.92132.92132.92132.31232.31232.31232.31232.31232.3123

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.818 N1 C2 H8 109.438
N1 C2 H9 109.438 N1 C3 H6 112.818
N1 C3 H10 109.438 N1 C3 H11 109.438
N1 C4 H7 112.818 N1 C4 H12 109.438
N1 C4 H13 109.438 C2 N1 C3 113.049
C2 N1 C4 113.049 C2 N1 X14 105.601
C3 N1 C4 113.049 C3 N1 X14 105.601
C4 N1 X14 105.601 H5 C2 H8 108.378
H5 C2 H9 108.378 H6 C3 H10 108.378
H6 C3 H11 108.378 H7 C4 H12 108.378
H7 C4 H13 108.378 H8 C2 H9 108.286
H10 C3 H11 108.286 H12 C4 H13 108.286
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.682 -0.475    
2 C -0.347 -0.068    
3 C -0.347 -0.048    
4 C -0.347 -0.048    
5 H 0.165 0.063    
6 H 0.165 0.058    
7 H 0.165 0.058    
8 H 0.205 0.080    
9 H 0.205 0.080    
10 H 0.205 0.075    
11 H 0.205 0.074    
12 H 0.205 0.074    
13 H 0.205 0.075    


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 -0.885 0.885
CHELPG 0.000 0.004 -0.941 0.941
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.844 0.000 0.000
y 0.000 -25.844 0.000
z 0.000 0.000 -29.894
Traceless
 xyz
x 2.025 0.000 0.000
y 0.000 2.025 0.000
z 0.000 0.000 -4.050
Polar
3z2-r2-8.099
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 5.669 0.000 0.000
y 0.000 5.669 0.000
z 0.000 0.000 4.740


<r2> (average value of r2) Å2
<r2> 91.663
(<r2>)1/2 9.574