Vibrational Frequencies calculated at PBEPBE/TZVP
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' |
3106 |
3071 |
5.15 |
64.44 |
0.68 |
0.81 |
2 |
A' |
3056 |
3022 |
19.43 |
79.37 |
0.70 |
0.82 |
3 |
A' |
2993 |
2960 |
2.50 |
149.45 |
0.01 |
0.01 |
4 |
A' |
2982 |
2949 |
17.96 |
32.49 |
0.12 |
0.22 |
5 |
A' |
2981 |
2947 |
13.51 |
249.13 |
0.01 |
0.02 |
6 |
A' |
1742 |
1723 |
242.59 |
4.52 |
0.21 |
0.35 |
7 |
A' |
1468 |
1452 |
7.17 |
1.34 |
0.72 |
0.84 |
8 |
A' |
1449 |
1433 |
3.30 |
14.73 |
0.75 |
0.86 |
9 |
A' |
1424 |
1408 |
14.57 |
9.15 |
0.65 |
0.78 |
10 |
A' |
1378 |
1362 |
6.99 |
4.46 |
0.70 |
0.83 |
11 |
A' |
1352 |
1337 |
35.27 |
0.47 |
0.56 |
0.72 |
12 |
A' |
1339 |
1324 |
21.12 |
3.98 |
0.70 |
0.82 |
13 |
A' |
1212 |
1199 |
368.71 |
0.52 |
0.15 |
0.25 |
14 |
A' |
1105 |
1092 |
6.28 |
6.68 |
0.13 |
0.22 |
15 |
A' |
1031 |
1019 |
123.26 |
2.71 |
0.69 |
0.82 |
16 |
A' |
979 |
968 |
13.08 |
1.08 |
0.18 |
0.31 |
17 |
A' |
923 |
913 |
11.83 |
2.34 |
0.10 |
0.18 |
18 |
A' |
830 |
821 |
8.81 |
7.71 |
0.31 |
0.47 |
19 |
A' |
623 |
616 |
3.30 |
8.65 |
0.32 |
0.48 |
20 |
A' |
421 |
416 |
0.78 |
0.49 |
0.62 |
0.76 |
21 |
A' |
358 |
354 |
8.12 |
3.74 |
0.30 |
0.46 |
22 |
A' |
188 |
186 |
5.17 |
0.37 |
0.61 |
0.76 |
23 |
A" |
3062 |
3028 |
29.13 |
29.76 |
0.75 |
0.86 |
24 |
A" |
3059 |
3025 |
3.62 |
56.82 |
0.75 |
0.86 |
25 |
A" |
3020 |
2986 |
9.05 |
80.45 |
0.75 |
0.86 |
26 |
A" |
1438 |
1422 |
7.72 |
11.10 |
0.75 |
0.86 |
27 |
A" |
1428 |
1412 |
10.66 |
9.04 |
0.75 |
0.86 |
28 |
A" |
1252 |
1238 |
0.60 |
9.67 |
0.75 |
0.86 |
29 |
A" |
1137 |
1124 |
3.66 |
1.11 |
0.75 |
0.86 |
30 |
A" |
1024 |
1013 |
5.22 |
0.15 |
0.75 |
0.86 |
31 |
A" |
788 |
779 |
1.15 |
0.19 |
0.75 |
0.86 |
32 |
A" |
585 |
578 |
3.22 |
1.47 |
0.75 |
0.86 |
33 |
A" |
260 |
258 |
1.01 |
0.07 |
0.75 |
0.86 |
34 |
A" |
152 |
151 |
4.70 |
0.03 |
0.75 |
0.86 |
35 |
A" |
57 |
57 |
0.40 |
0.38 |
0.75 |
0.86 |
36 |
A" |
28i |
28i |
0.51 |
0.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 25086.9 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 24805.9 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 PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.389 |
|
|
|
2 |
C |
0.184 |
|
|
|
3 |
O |
-0.150 |
|
|
|
4 |
O |
-0.274 |
|
|
|
5 |
C |
-0.125 |
|
|
|
6 |
C |
-0.330 |
|
|
|
7 |
H |
0.152 |
|
|
|
8 |
H |
0.143 |
|
|
|
9 |
H |
0.143 |
|
|
|
10 |
H |
0.135 |
|
|
|
11 |
H |
0.135 |
|
|
|
12 |
H |
0.122 |
|
|
|
13 |
H |
0.127 |
|
|
|
14 |
H |
0.127 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.354 |
1.974 |
0.000 |
2.005 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.841 |
-1.043 |
0.000 |
y |
-1.043 |
-43.324 |
0.000 |
z |
0.000 |
0.000 |
-36.022 |
|
Traceless |
| x | y | z |
x |
8.832 |
-1.043 |
0.000 |
y |
-1.043 |
-9.893 |
0.000 |
z |
0.000 |
0.000 |
1.060 |
|
Polar |
3z2-r2 | 2.121 |
x2-y2 | 12.483 |
xy | -1.043 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.117 |
0.580 |
0.000 |
y |
0.580 |
8.686 |
0.000 |
z |
0.000 |
0.000 |
6.722 |
<r2> (average value of r
2) Å
2
<r2> |
203.808 |
(<r2>)1/2 |
14.276 |