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

using model chemistry: B3LYP/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 B3LYP/3-21G
 hartrees
Energy at 0K-173.522463
Energy at 298.15K-173.533060
Nuclear repulsion energy136.928258
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 B3LYP/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 3073 2966 45.82      
2 A1 2936 2833 176.29      
3 A1 1568 1513 25.88      
4 A1 1518 1465 0.12      
5 A1 1215 1172 5.70      
6 A1 788 761 17.07      
7 A1 327 315 13.87      
8 A2 3110 3000 0.00      
9 A2 1562 1507 0.00      
10 A2 1080 1042 0.00      
11 A2 284 274 0.00      
12 E 3116 3006 43.36      
12 E 3116 3006 43.36      
13 E 3068 2960 28.02      
13 E 3068 2960 28.01      
14 E 2920 2818 42.35      
14 E 2920 2818 42.34      
15 E 1580 1525 5.70      
15 E 1580 1525 5.70      
16 E 1547 1493 14.78      
16 E 1547 1493 14.78      
17 E 1480 1428 0.01      
17 E 1480 1428 0.01      
18 E 1298 1252 3.97      
18 E 1298 1252 3.97      
19 E 1140 1100 11.12      
19 E 1140 1100 11.12      
20 E 1042 1005 26.23      
20 E 1042 1005 26.23      
21 E 418 403 0.14      
21 E 418 403 0.14      
22 E 269 259 0.95      
22 E 269 259 0.95      

Unscaled Zero Point Vibrational Energy (zpe) 26607.2 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 25673.3 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 B3LYP/3-21G
ABC
0.28291 0.28291 0.15967

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.369
C2 0.000 1.411 -0.062
C3 1.222 -0.705 -0.062
C4 -1.222 -0.705 -0.062
H5 0.000 1.531 -1.164
H6 1.326 -0.766 -1.164
H7 -1.326 -0.766 -1.164
H8 -0.889 1.909 0.339
H9 0.889 1.909 0.339
H10 2.098 -0.185 0.339
H11 1.209 -1.724 0.339
H12 -1.209 -1.724 0.339
H13 -2.098 -0.185 0.339
X14 0.000 0.000 1.369

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 X14
N11.47541.47541.47542.16662.16662.16662.10622.10622.10622.10622.10622.10621.0000
C21.47542.44382.44381.10802.77662.77661.09501.09502.66623.38423.38422.66622.0098
C31.47542.44382.44382.77661.10802.77663.38422.66621.09501.09502.66623.38422.0098
C41.47542.44382.44382.77662.77661.10802.66623.38423.38422.66621.09501.09502.0098
H52.16661.10802.77662.77662.65242.65241.78611.78613.09913.78403.78403.09912.9597
H62.16662.77661.10802.77662.65242.65243.78403.09911.78611.78613.09913.78402.9597
H72.16662.77662.77661.10802.65242.65243.09913.78403.78403.09911.78611.78612.9597
H82.10621.09503.38422.66621.78613.78403.09911.77753.64774.19573.64772.41822.3445
H92.10621.09502.66623.38421.78613.09913.78401.77752.41823.64774.19573.64772.3445
H102.10622.66621.09503.38423.09911.78613.78403.64772.41821.77753.64774.19572.3445
H112.10623.38421.09502.66623.78401.78613.09914.19573.64771.77752.41823.64772.3445
H122.10623.38422.66621.09503.78403.09911.78613.64774.19573.64772.41821.77752.3445
H132.10622.66623.38421.09503.09913.78401.78612.41823.64774.19573.64771.77752.3445
X141.00002.00982.00982.00982.95972.95972.95972.34452.34452.34452.34452.34452.3445

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 113.235 N1 C2 H8 109.158
N1 C2 H9 109.158 N1 C3 H6 113.235
N1 C3 H10 109.158 N1 C3 H11 109.158
N1 C4 H7 113.235 N1 C4 H12 109.158
N1 C4 H13 109.158 C2 N1 C3 111.830
C2 N1 C4 111.830 C2 N1 X14 106.995
C3 N1 C4 111.830 C3 N1 X14 106.995
C4 N1 X14 106.995 H5 C2 H8 108.338
H5 C2 H9 108.338 H6 C3 H10 108.338
H6 C3 H11 108.338 H7 C4 H12 108.338
H7 C4 H13 108.338 H8 C2 H9 108.512
H10 C3 H11 108.512 H12 C4 H13 108.512
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.490     -0.263
2 C -0.381     -0.323
3 C -0.381     -0.306
4 C -0.381     -0.267
5 H 0.157     0.119
6 H 0.157     0.114
7 H 0.157     0.108
8 H 0.194     0.145
9 H 0.194     0.141
10 H 0.194     0.140
11 H 0.194     0.139
12 H 0.194     0.126
13 H 0.194     0.128


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 -0.728 0.728
CHELPG        
AIM        
ESP 0.007 0.013 0.775 0.776


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.704 0.000 0.000
y 0.000 -25.704 0.000
z 0.000 0.000 -29.599
Traceless
 xyz
x 1.947 0.000 0.000
y 0.000 1.947 0.000
z 0.000 0.000 -3.895
Polar
3z2-r2-7.789
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 6.026 0.000 0.000
y 0.000 6.026 0.000
z 0.000 0.000 4.961


<r2> (average value of r2) Å2
<r2> 92.119
(<r2>)1/2 9.598