Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3838 |
3487 |
3.53 |
77.80 |
0.74 |
0.85 |
2 |
A |
3749 |
3406 |
1.30 |
220.52 |
0.04 |
0.08 |
3 |
A |
3290 |
2989 |
0.02 |
141.90 |
0.30 |
0.47 |
4 |
A |
1902 |
1728 |
0.15 |
87.92 |
0.12 |
0.21 |
5 |
A |
1777 |
1615 |
23.50 |
5.45 |
0.54 |
0.70 |
6 |
A |
1450 |
1317 |
0.53 |
28.36 |
0.26 |
0.41 |
7 |
A |
1371 |
1246 |
0.02 |
12.48 |
0.59 |
0.74 |
8 |
A |
1105 |
1004 |
1.07 |
10.88 |
0.13 |
0.23 |
9 |
A |
1048 |
952 |
77.56 |
0.96 |
0.29 |
0.46 |
10 |
A |
858 |
780 |
141.29 |
1.66 |
0.43 |
0.60 |
11 |
A |
590 |
536 |
1.85 |
8.38 |
0.17 |
0.29 |
12 |
A |
332 |
302 |
5.50 |
1.50 |
0.37 |
0.54 |
13 |
A |
252 |
229 |
13.61 |
0.30 |
0.74 |
0.85 |
14 |
B |
3838 |
3487 |
14.41 |
26.50 |
0.75 |
0.86 |
15 |
B |
3748 |
3405 |
10.37 |
42.20 |
0.75 |
0.86 |
16 |
B |
3292 |
2991 |
46.58 |
0.00 |
0.75 |
0.86 |
17 |
B |
1787 |
1624 |
63.71 |
1.73 |
0.75 |
0.86 |
18 |
B |
1507 |
1370 |
7.82 |
0.28 |
0.75 |
0.86 |
19 |
B |
1225 |
1113 |
135.76 |
0.09 |
0.75 |
0.86 |
20 |
B |
1214 |
1103 |
0.03 |
0.72 |
0.75 |
0.86 |
21 |
B |
946 |
860 |
69.24 |
13.89 |
0.75 |
0.86 |
22 |
B |
799 |
726 |
293.81 |
0.10 |
0.75 |
0.86 |
23 |
B |
351 |
319 |
17.16 |
0.14 |
0.75 |
0.86 |
24 |
B |
242 |
220 |
123.23 |
0.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 20255.1 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 18403.8 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.448 |
|
|
|
2 |
C |
0.448 |
|
|
|
3 |
N |
-0.925 |
|
|
|
4 |
N |
-0.925 |
|
|
|
5 |
H |
0.120 |
|
|
|
6 |
H |
0.120 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.175 |
|
|
|
9 |
H |
0.183 |
|
|
|
10 |
H |
0.183 |
|
|
|
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 |
2.166 |
2.166 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.732 |
-1.385 |
0.000 |
y |
-1.385 |
-24.217 |
0.000 |
z |
0.000 |
0.000 |
-28.583 |
|
Traceless |
| x | y | z |
x |
5.667 |
-1.385 |
0.000 |
y |
-1.385 |
0.441 |
0.000 |
z |
0.000 |
0.000 |
-6.108 |
|
Polar |
3z2-r2 | -12.217 |
x2-y2 | 3.484 |
xy | -1.385 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.681 |
0.304 |
0.000 |
y |
0.304 |
8.765 |
0.000 |
z |
0.000 |
0.000 |
4.749 |
<r2> (average value of r
2) Å
2
<r2> |
97.002 |
(<r2>)1/2 |
9.849 |