Vibrational Frequencies calculated at BLYP/aug-cc-pVDZ
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 |
3581 |
3574 |
38.97 |
|
|
|
2 |
A |
3042 |
3036 |
31.01 |
|
|
|
3 |
A |
3025 |
3020 |
34.94 |
|
|
|
4 |
A |
3020 |
3015 |
30.05 |
|
|
|
5 |
A |
2996 |
2990 |
0.17 |
|
|
|
6 |
A |
2985 |
2979 |
23.21 |
|
|
|
7 |
A |
2966 |
2960 |
11.20 |
|
|
|
8 |
A |
2954 |
2948 |
27.35 |
|
|
|
9 |
A |
1717 |
1714 |
301.57 |
|
|
|
10 |
A |
1447 |
1445 |
6.01 |
|
|
|
11 |
A |
1435 |
1432 |
6.67 |
|
|
|
12 |
A |
1431 |
1428 |
1.31 |
|
|
|
13 |
A |
1422 |
1420 |
3.79 |
|
|
|
14 |
A |
1353 |
1351 |
1.05 |
|
|
|
15 |
A |
1316 |
1313 |
21.10 |
|
|
|
16 |
A |
1303 |
1300 |
25.45 |
|
|
|
17 |
A |
1270 |
1268 |
2.54 |
|
|
|
18 |
A |
1239 |
1237 |
0.12 |
|
|
|
19 |
A |
1212 |
1210 |
19.05 |
|
|
|
20 |
A |
1145 |
1143 |
123.06 |
|
|
|
21 |
A |
1067 |
1065 |
6.68 |
|
|
|
22 |
A |
1023 |
1021 |
133.01 |
|
|
|
23 |
A |
1006 |
1004 |
3.88 |
|
|
|
24 |
A |
880 |
878 |
2.24 |
|
|
|
25 |
A |
859 |
857 |
3.64 |
|
|
|
26 |
A |
834 |
833 |
15.20 |
|
|
|
27 |
A |
728 |
726 |
0.93 |
|
|
|
28 |
A |
709 |
708 |
33.47 |
|
|
|
29 |
A |
609 |
608 |
65.03 |
|
|
|
30 |
A |
559 |
558 |
38.94 |
|
|
|
31 |
A |
411 |
411 |
3.22 |
|
|
|
32 |
A |
320 |
319 |
0.98 |
|
|
|
33 |
A |
233 |
232 |
0.02 |
|
|
|
34 |
A |
182 |
182 |
0.18 |
|
|
|
35 |
A |
84 |
84 |
0.40 |
|
|
|
36 |
A |
30 |
30 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25196.5 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 25148.6 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 BLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.789 |
|
|
|
2 |
C |
0.990 |
|
|
|
3 |
C |
1.033 |
|
|
|
4 |
C |
0.961 |
|
|
|
5 |
O |
-0.400 |
|
|
|
6 |
O |
-0.536 |
|
|
|
7 |
H |
-0.467 |
|
|
|
8 |
H |
-0.495 |
|
|
|
9 |
H |
-0.507 |
|
|
|
10 |
H |
-0.512 |
|
|
|
11 |
H |
-0.351 |
|
|
|
12 |
H |
-0.314 |
|
|
|
13 |
H |
-0.316 |
|
|
|
14 |
H |
0.125 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.249 |
1.382 |
0.145 |
1.868 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.337 |
4.547 |
-0.501 |
y |
4.547 |
-41.669 |
-1.162 |
z |
-0.501 |
-1.162 |
-36.952 |
|
Traceless |
| x | y | z |
x |
2.974 |
4.547 |
-0.501 |
y |
4.547 |
-5.025 |
-1.162 |
z |
-0.501 |
-1.162 |
2.051 |
|
Polar |
3z2-r2 | 4.102 |
x2-y2 | 5.333 |
xy | 4.547 |
xz | -0.501 |
yz | -1.162 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.319 |
0.002 |
-0.382 |
y |
0.002 |
9.012 |
0.009 |
z |
-0.382 |
0.009 |
7.892 |
<r2> (average value of r
2) Å
2
<r2> |
214.001 |
(<r2>)1/2 |
14.629 |