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 |
4167 |
3769 |
23.01 |
|
|
|
2 |
A |
3259 |
2947 |
58.67 |
|
|
|
3 |
A |
3253 |
2942 |
106.83 |
|
|
|
4 |
A |
3242 |
2932 |
1.46 |
|
|
|
5 |
A |
3225 |
2916 |
60.21 |
|
|
|
6 |
A |
3187 |
2882 |
13.83 |
|
|
|
7 |
A |
3170 |
2867 |
42.94 |
|
|
|
8 |
A |
3145 |
2845 |
69.61 |
|
|
|
9 |
A |
1643 |
1486 |
5.77 |
|
|
|
10 |
A |
1632 |
1476 |
3.66 |
|
|
|
11 |
A |
1621 |
1466 |
2.07 |
|
|
|
12 |
A |
1616 |
1461 |
0.88 |
|
|
|
13 |
A |
1575 |
1425 |
21.01 |
|
|
|
14 |
A |
1554 |
1406 |
23.84 |
|
|
|
15 |
A |
1530 |
1383 |
1.10 |
|
|
|
16 |
A |
1507 |
1363 |
20.60 |
|
|
|
17 |
A |
1399 |
1265 |
91.47 |
|
|
|
18 |
A |
1301 |
1176 |
43.79 |
|
|
|
19 |
A |
1266 |
1145 |
11.09 |
|
|
|
20 |
A |
1176 |
1063 |
30.23 |
|
|
|
21 |
A |
1069 |
967 |
46.65 |
|
|
|
22 |
A |
1024 |
926 |
0.10 |
|
|
|
23 |
A |
1008 |
912 |
0.13 |
|
|
|
24 |
A |
880 |
796 |
2.56 |
|
|
|
25 |
A |
519 |
470 |
11.34 |
|
|
|
26 |
A |
446 |
404 |
11.77 |
|
|
|
27 |
A |
388 |
351 |
2.01 |
|
|
|
28 |
A |
332 |
300 |
151.74 |
|
|
|
29 |
A |
287 |
260 |
0.17 |
|
|
|
30 |
A |
240 |
217 |
4.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25329.8 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 22908.3 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.065 |
0.719 |
|
0.699 |
2 |
C |
-0.621 |
-0.394 |
|
-0.526 |
3 |
C |
-0.610 |
-0.323 |
|
-0.437 |
4 |
O |
-0.666 |
-0.795 |
|
-0.776 |
5 |
H |
0.172 |
-0.107 |
|
-0.080 |
6 |
H |
0.193 |
0.068 |
|
0.104 |
7 |
H |
0.215 |
0.093 |
|
0.132 |
8 |
H |
0.206 |
0.079 |
|
0.120 |
9 |
H |
0.221 |
0.082 |
|
0.113 |
10 |
H |
0.199 |
0.046 |
|
0.082 |
11 |
H |
0.212 |
0.093 |
|
0.129 |
12 |
H |
0.413 |
0.440 |
|
0.440 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.264 |
-0.671 |
1.041 |
1.770 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-1.246 |
-0.700 |
1.029 |
1.761 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.739 |
-2.921 |
-0.297 |
y |
-2.921 |
-26.936 |
1.346 |
z |
-0.297 |
1.346 |
-26.857 |
|
Traceless |
| x | y | z |
x |
1.158 |
-2.921 |
-0.297 |
y |
-2.921 |
-0.638 |
1.346 |
z |
-0.297 |
1.346 |
-0.520 |
|
Polar |
3z2-r2 | -1.039 |
x2-y2 | 1.197 |
xy | -2.921 |
xz | -0.297 |
yz | 1.346 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.378 |
0.128 |
0.000 |
y |
0.128 |
5.301 |
0.000 |
z |
0.000 |
0.000 |
5.555 |
<r2> (average value of r
2) Å
2
<r2> |
88.569 |
(<r2>)1/2 |
9.411 |