Vibrational Frequencies calculated at PBE1PBE/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 |
3795 |
3650 |
67.58 |
|
|
|
2 |
A |
3155 |
3034 |
21.11 |
|
|
|
3 |
A |
3140 |
3020 |
27.49 |
|
|
|
4 |
A |
3133 |
3013 |
27.29 |
|
|
|
5 |
A |
3106 |
2986 |
0.47 |
|
|
|
6 |
A |
3084 |
2965 |
17.26 |
|
|
|
7 |
A |
3064 |
2947 |
11.02 |
|
|
|
8 |
A |
3050 |
2933 |
24.82 |
|
|
|
9 |
A |
1840 |
1769 |
348.55 |
|
|
|
10 |
A |
1482 |
1425 |
9.93 |
|
|
|
11 |
A |
1470 |
1414 |
9.90 |
|
|
|
12 |
A |
1467 |
1411 |
1.26 |
|
|
|
13 |
A |
1457 |
1401 |
13.58 |
|
|
|
14 |
A |
1394 |
1341 |
28.14 |
|
|
|
15 |
A |
1387 |
1334 |
48.80 |
|
|
|
16 |
A |
1362 |
1309 |
10.68 |
|
|
|
17 |
A |
1313 |
1262 |
0.94 |
|
|
|
18 |
A |
1274 |
1225 |
0.69 |
|
|
|
19 |
A |
1253 |
1205 |
53.53 |
|
|
|
20 |
A |
1208 |
1162 |
123.52 |
|
|
|
21 |
A |
1115 |
1072 |
9.43 |
|
|
|
22 |
A |
1081 |
1040 |
31.72 |
|
|
|
23 |
A |
1074 |
1033 |
38.46 |
|
|
|
24 |
A |
935 |
899 |
3.34 |
|
|
|
25 |
A |
894 |
860 |
0.91 |
|
|
|
26 |
A |
876 |
842 |
7.21 |
|
|
|
27 |
A |
755 |
726 |
29.91 |
|
|
|
28 |
A |
743 |
714 |
8.10 |
|
|
|
29 |
A |
629 |
605 |
74.59 |
|
|
|
30 |
A |
587 |
564 |
48.96 |
|
|
|
31 |
A |
429 |
412 |
3.34 |
|
|
|
32 |
A |
331 |
318 |
1.03 |
|
|
|
33 |
A |
244 |
235 |
0.02 |
|
|
|
34 |
A |
185 |
177 |
0.10 |
|
|
|
35 |
A |
92 |
89 |
0.41 |
|
|
|
36 |
A |
28 |
27 |
0.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26214.8 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 25208.1 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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.990 |
|
|
|
2 |
C |
0.441 |
|
|
|
3 |
C |
0.434 |
|
|
|
4 |
C |
0.441 |
|
|
|
5 |
O |
-0.519 |
|
|
|
6 |
O |
-0.639 |
|
|
|
7 |
H |
-0.225 |
|
|
|
8 |
H |
-0.208 |
|
|
|
9 |
H |
-0.256 |
|
|
|
10 |
H |
-0.262 |
|
|
|
11 |
H |
-0.141 |
|
|
|
12 |
H |
-0.110 |
|
|
|
13 |
H |
-0.111 |
|
|
|
14 |
H |
0.166 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.294 |
1.442 |
0.241 |
1.952 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.979 |
5.068 |
-0.149 |
y |
5.068 |
-40.257 |
-1.430 |
z |
-0.149 |
-1.430 |
-36.310 |
|
Traceless |
| x | y | z |
x |
2.304 |
5.068 |
-0.149 |
y |
5.068 |
-4.112 |
-1.430 |
z |
-0.149 |
-1.430 |
1.808 |
|
Polar |
3z2-r2 | 3.616 |
x2-y2 | 4.277 |
xy | 5.068 |
xz | -0.149 |
yz | -1.430 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.335 |
-0.084 |
-0.328 |
y |
-0.084 |
8.383 |
0.034 |
z |
-0.328 |
0.034 |
7.396 |
<r2> (average value of r
2) Å
2
<r2> |
207.830 |
(<r2>)1/2 |
14.416 |