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

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-174.464186
Energy at 298.15K-174.474840
HF Energy-174.464186
Nuclear repulsion energy138.838887
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 wB97X-D/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 3084 2950 49.18      
2 A1 2930 2803 208.11      
3 A1 1509 1443 31.32      
4 A1 1497 1431 0.25      
5 A1 1214 1161 22.33      
6 A1 862 825 24.97      
7 A1 365 349 8.84      
8 A2 3126 2990 0.00      
9 A2 1492 1427 0.00      
10 A2 1078 1031 0.00      
11 A2 241 231 0.00      
12 E 3130 2994 47.97      
12 E 3130 2994 47.70      
13 E 3081 2947 36.56      
13 E 3081 2947 36.62      
14 E 2918 2791 47.92      
14 E 2918 2791 47.81      
15 E 1517 1451 12.28      
15 E 1517 1451 12.30      
16 E 1487 1422 8.62      
16 E 1487 1422 8.59      
17 E 1452 1389 0.65      
17 E 1452 1389 0.65      
18 E 1331 1273 14.00      
18 E 1331 1273 14.04      
19 E 1128 1079 8.77      
19 E 1128 1079 8.77      
20 E 1083 1036 18.65      
20 E 1083 1036 18.65      
21 E 435 416 0.01      
21 E 435 416 0.01      
22 E 271 259 0.72      
22 E 271 259 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 26529.5 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 25375.5 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 wB97X-D/6-311G**
ABC
0.29222 0.29222 0.16565

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.376
C2 0.000 1.380 -0.061
C3 1.195 -0.690 -0.061
C4 -1.195 -0.690 -0.061
H5 0.000 1.482 -1.164
H6 1.283 -0.741 -1.164
H7 -1.283 -0.741 -1.164
H8 -0.884 1.892 0.327
H9 0.884 1.892 0.327
H10 2.080 -0.180 0.327
H11 1.196 -1.712 0.327
H12 -1.196 -1.712 0.327
H13 -2.080 -0.180 0.327

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44801.44801.44802.13722.13722.13722.08882.08882.08882.08882.08882.0888
C21.44802.39062.39061.10712.71302.71301.09291.09292.62923.33793.33792.6292
C31.44802.39062.39062.71301.10712.71303.33792.62921.09291.09292.62923.3379
C41.44802.39062.39062.71302.71301.10712.62923.33793.33792.62921.09291.0929
H52.13721.10712.71302.71302.56622.56621.78111.78113.05133.72163.72163.0513
H62.13722.71301.10712.71302.56622.56623.72163.05131.78111.78113.05133.7216
H72.13722.71302.71301.10712.56622.56623.05133.72163.72163.05131.78111.7811
H82.08881.09293.33792.62921.78113.72163.05131.76893.61684.16083.61682.3920
H92.08881.09292.62923.33791.78113.05133.72161.76892.39203.61684.16083.6168
H102.08882.62921.09293.33793.05131.78113.72163.61682.39201.76893.61684.1608
H112.08883.33791.09292.62923.72161.78113.05134.16083.61681.76892.39203.6168
H122.08883.33792.62921.09293.72163.05131.78113.61684.16083.61682.39201.7689
H132.08882.62923.33791.09293.05133.72161.78112.39203.61684.16083.61681.7689

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.855 N1 C2 H8 109.791
N1 C2 H9 109.791 N1 C3 H6 112.855
N1 C3 H10 109.792 N1 C3 H11 109.791
N1 C4 H7 112.855 N1 C4 H12 109.791
N1 C4 H13 109.792 C2 N1 C3 111.275
C2 N1 C4 111.275 C3 N1 C4 111.275
H5 C2 H8 108.113 H5 C2 H9 108.113
H6 C3 H10 108.113 H6 C3 H11 108.113
H7 C4 H12 108.113 H7 C4 H13 108.113
H8 C2 H9 108.043 H10 C3 H11 108.043
H12 C4 H13 108.043
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.337      
2 C -0.212      
3 C -0.212      
4 C -0.212      
5 H 0.085      
6 H 0.085      
7 H 0.085      
8 H 0.119      
9 H 0.119      
10 H 0.119      
11 H 0.119      
12 H 0.119      
13 H 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 -0.553 0.553
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.134 0.000 0.000
y 0.000 -26.134 0.000
z 0.000 0.000 -29.734
Traceless
 xyz
x 1.800 0.000 0.000
y 0.000 1.800 0.000
z 0.000 0.000 -3.600
Polar
3z2-r2-7.200
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 6.857 0.000 0.000
y 0.000 6.855 -0.000
z 0.000 -0.000 6.019


<r2> (average value of r2) Å2
<r2> 89.988
(<r2>)1/2 9.486