Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3104 |
3072 |
9.29 |
69.45 |
0.68 |
0.81 |
2 |
A' |
3054 |
3023 |
27.38 |
85.75 |
0.70 |
0.82 |
3 |
A' |
2992 |
2961 |
4.85 |
119.04 |
0.01 |
0.01 |
4 |
A' |
2985 |
2954 |
18.78 |
108.08 |
0.07 |
0.13 |
5 |
A' |
2981 |
2950 |
19.50 |
140.94 |
0.01 |
0.01 |
6 |
A' |
1761 |
1743 |
222.19 |
3.35 |
0.26 |
0.41 |
7 |
A' |
1485 |
1470 |
7.34 |
1.33 |
0.74 |
0.85 |
8 |
A' |
1466 |
1451 |
3.12 |
18.49 |
0.75 |
0.86 |
9 |
A' |
1441 |
1426 |
16.42 |
11.48 |
0.66 |
0.80 |
10 |
A' |
1387 |
1372 |
8.21 |
5.35 |
0.75 |
0.86 |
11 |
A' |
1360 |
1346 |
40.97 |
1.14 |
0.69 |
0.82 |
12 |
A' |
1345 |
1331 |
22.60 |
4.04 |
0.74 |
0.85 |
13 |
A' |
1217 |
1204 |
362.52 |
0.66 |
0.17 |
0.29 |
14 |
A' |
1110 |
1099 |
9.27 |
5.13 |
0.16 |
0.28 |
15 |
A' |
1038 |
1027 |
120.42 |
2.63 |
0.70 |
0.83 |
16 |
A' |
981 |
971 |
15.76 |
1.05 |
0.20 |
0.34 |
17 |
A' |
927 |
917 |
10.12 |
2.04 |
0.11 |
0.20 |
18 |
A' |
835 |
826 |
8.32 |
7.61 |
0.34 |
0.51 |
19 |
A' |
623 |
617 |
4.11 |
8.36 |
0.34 |
0.51 |
20 |
A' |
417 |
412 |
0.67 |
0.43 |
0.60 |
0.75 |
21 |
A' |
359 |
355 |
8.92 |
3.61 |
0.32 |
0.48 |
22 |
A' |
189 |
187 |
4.51 |
0.40 |
0.65 |
0.79 |
23 |
A" |
3060 |
3029 |
42.02 |
28.24 |
0.75 |
0.86 |
24 |
A" |
3056 |
3024 |
7.05 |
62.21 |
0.75 |
0.86 |
25 |
A" |
3021 |
2990 |
10.38 |
92.45 |
0.75 |
0.86 |
26 |
A" |
1456 |
1440 |
8.85 |
12.95 |
0.75 |
0.86 |
27 |
A" |
1443 |
1428 |
11.04 |
11.50 |
0.75 |
0.86 |
28 |
A" |
1264 |
1251 |
0.62 |
8.95 |
0.75 |
0.86 |
29 |
A" |
1146 |
1134 |
3.75 |
1.14 |
0.75 |
0.86 |
30 |
A" |
1029 |
1018 |
5.77 |
0.10 |
0.75 |
0.86 |
31 |
A" |
788 |
780 |
1.19 |
0.20 |
0.75 |
0.86 |
32 |
A" |
586 |
580 |
3.10 |
1.07 |
0.75 |
0.86 |
33 |
A" |
262 |
260 |
1.01 |
0.04 |
0.75 |
0.86 |
34 |
A" |
153 |
152 |
4.03 |
0.04 |
0.75 |
0.86 |
35 |
A" |
56 |
56 |
0.33 |
0.27 |
0.75 |
0.86 |
36 |
A" |
27i |
27i |
0.71 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 25173.3 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 24911.5 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.711 |
|
|
|
2 |
C |
0.364 |
|
|
|
3 |
O |
-0.268 |
|
|
|
4 |
O |
-0.315 |
|
|
|
5 |
C |
-0.259 |
|
|
|
6 |
C |
-0.655 |
|
|
|
7 |
H |
0.244 |
|
|
|
8 |
H |
0.243 |
|
|
|
9 |
H |
0.243 |
|
|
|
10 |
H |
0.223 |
|
|
|
11 |
H |
0.223 |
|
|
|
12 |
H |
0.221 |
|
|
|
13 |
H |
0.224 |
|
|
|
14 |
H |
0.224 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.321 |
1.837 |
0.000 |
1.864 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.074 |
-1.036 |
0.000 |
y |
-1.036 |
-42.651 |
0.000 |
z |
0.000 |
0.000 |
-35.818 |
|
Traceless |
| x | y | z |
x |
8.160 |
-1.036 |
0.000 |
y |
-1.036 |
-9.205 |
0.000 |
z |
0.000 |
0.000 |
1.045 |
|
Polar |
3z2-r2 | 2.090 |
x2-y2 | 11.576 |
xy | -1.036 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.623 |
0.554 |
0.000 |
y |
0.554 |
8.024 |
0.000 |
z |
0.000 |
0.000 |
6.154 |
<r2> (average value of r
2) Å
2
<r2> |
203.295 |
(<r2>)1/2 |
14.258 |