Vibrational Frequencies calculated at HF/6-311G*
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 |
3792 |
3430 |
0.43 |
|
|
|
2 |
A |
3251 |
2940 |
6.02 |
|
|
|
3 |
A |
3215 |
2907 |
8.46 |
|
|
|
4 |
A |
3155 |
2854 |
134.06 |
|
|
|
5 |
A |
1720 |
1556 |
1.75 |
|
|
|
6 |
A |
1659 |
1500 |
0.65 |
|
|
|
7 |
A |
1630 |
1474 |
0.04 |
|
|
|
8 |
A |
1590 |
1438 |
0.31 |
|
|
|
9 |
A |
1396 |
1263 |
16.73 |
|
|
|
10 |
A |
1274 |
1152 |
0.20 |
|
|
|
11 |
A |
1243 |
1125 |
3.19 |
|
|
|
12 |
A |
1003 |
907 |
17.89 |
|
|
|
13 |
A |
832 |
752 |
177.11 |
|
|
|
14 |
A |
364 |
329 |
9.90 |
|
|
|
15 |
A |
324 |
293 |
0.42 |
|
|
|
16 |
A |
196 |
177 |
0.67 |
|
|
|
17 |
B |
3810 |
3446 |
1.54 |
|
|
|
18 |
B |
3250 |
2940 |
105.66 |
|
|
|
19 |
B |
3215 |
2908 |
122.55 |
|
|
|
20 |
B |
3138 |
2838 |
12.47 |
|
|
|
21 |
B |
1661 |
1502 |
11.33 |
|
|
|
22 |
B |
1627 |
1472 |
15.74 |
|
|
|
23 |
B |
1616 |
1461 |
0.02 |
|
|
|
24 |
B |
1577 |
1426 |
1.12 |
|
|
|
25 |
B |
1294 |
1170 |
2.88 |
|
|
|
26 |
B |
1240 |
1122 |
25.05 |
|
|
|
27 |
B |
1116 |
1010 |
0.79 |
|
|
|
28 |
B |
829 |
750 |
37.79 |
|
|
|
29 |
B |
551 |
498 |
3.39 |
|
|
|
30 |
B |
239 |
216 |
1.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25904.2 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 23427.8 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.478 |
|
|
|
2 |
N |
-0.478 |
|
|
|
3 |
C |
-0.451 |
|
|
|
4 |
C |
-0.451 |
|
|
|
5 |
H |
0.328 |
|
|
|
6 |
H |
0.328 |
|
|
|
7 |
H |
0.211 |
|
|
|
8 |
H |
0.187 |
|
|
|
9 |
H |
0.204 |
|
|
|
10 |
H |
0.211 |
|
|
|
11 |
H |
0.187 |
|
|
|
12 |
H |
0.204 |
|
|
|
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 |
1.618 |
1.618 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.925 |
-1.890 |
0.000 |
y |
-1.890 |
-26.004 |
0.000 |
z |
0.000 |
0.000 |
-29.713 |
|
Traceless |
| x | y | z |
x |
3.934 |
-1.890 |
0.000 |
y |
-1.890 |
0.815 |
0.000 |
z |
0.000 |
0.000 |
-4.749 |
|
Polar |
3z2-r2 | -9.498 |
x2-y2 | 2.080 |
xy | -1.890 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.990 |
-0.198 |
0.000 |
y |
-0.198 |
6.148 |
0.000 |
z |
0.000 |
0.000 |
4.925 |
<r2> (average value of r
2) Å
2
<r2> |
90.930 |
(<r2>)1/2 |
9.536 |