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' |
3662 |
3655 |
43.00 |
|
|
|
2 |
A' |
3124 |
3118 |
6.19 |
|
|
|
3 |
A' |
3117 |
3112 |
19.85 |
|
|
|
4 |
A' |
3104 |
3098 |
19.09 |
|
|
|
5 |
A' |
3096 |
3091 |
0.20 |
|
|
|
6 |
A' |
3079 |
3073 |
15.27 |
|
|
|
7 |
A' |
1582 |
1579 |
18.31 |
|
|
|
8 |
A' |
1572 |
1569 |
58.34 |
|
|
|
9 |
A' |
1463 |
1460 |
37.14 |
|
|
|
10 |
A' |
1441 |
1438 |
30.65 |
|
|
|
11 |
A' |
1338 |
1335 |
16.14 |
|
|
|
12 |
A' |
1309 |
1307 |
11.52 |
|
|
|
13 |
A' |
1219 |
1216 |
62.15 |
|
|
|
14 |
A' |
1156 |
1154 |
126.83 |
|
|
|
15 |
A' |
1150 |
1148 |
25.88 |
|
|
|
16 |
A' |
1140 |
1138 |
7.36 |
|
|
|
17 |
A' |
1057 |
1055 |
12.04 |
|
|
|
18 |
A' |
1008 |
1006 |
5.51 |
|
|
|
19 |
A' |
975 |
973 |
1.59 |
|
|
|
20 |
A' |
794 |
793 |
21.69 |
|
|
|
21 |
A' |
610 |
609 |
0.32 |
|
|
|
22 |
A' |
516 |
515 |
2.30 |
|
|
|
23 |
A' |
389 |
389 |
8.77 |
|
|
|
24 |
A" |
952 |
950 |
0.27 |
|
|
|
25 |
A" |
928 |
926 |
0.01 |
|
|
|
26 |
A" |
860 |
858 |
5.73 |
|
|
|
27 |
A" |
789 |
788 |
0.01 |
|
|
|
28 |
A" |
737 |
735 |
39.31 |
|
|
|
29 |
A" |
682 |
681 |
36.74 |
|
|
|
30 |
A" |
496 |
495 |
17.08 |
|
|
|
31 |
A" |
408 |
407 |
0.18 |
|
|
|
32 |
A" |
374 |
373 |
89.26 |
|
|
|
33 |
A" |
220 |
220 |
0.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22172.4 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 22130.3 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 BLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.556 |
|
|
|
2 |
C |
0.865 |
|
|
|
3 |
C |
0.944 |
|
|
|
4 |
C |
0.566 |
|
|
|
5 |
C |
1.103 |
|
|
|
6 |
C |
0.727 |
|
|
|
7 |
O |
-0.527 |
|
|
|
8 |
H |
0.144 |
|
|
|
9 |
H |
-1.039 |
|
|
|
10 |
H |
-0.839 |
|
|
|
11 |
H |
-0.828 |
|
|
|
12 |
H |
-0.847 |
|
|
|
13 |
H |
-0.825 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.237 |
-0.008 |
0.000 |
1.237 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.749 |
-4.131 |
0.000 |
y |
-4.131 |
-39.118 |
0.000 |
z |
0.000 |
0.000 |
-45.491 |
|
Traceless |
| x | y | z |
x |
5.556 |
-4.131 |
0.000 |
y |
-4.131 |
2.002 |
0.000 |
z |
0.000 |
0.000 |
-7.558 |
|
Polar |
3z2-r2 | -15.116 |
x2-y2 | 2.369 |
xy | -4.131 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.238 |
-0.237 |
0.000 |
y |
-0.237 |
14.795 |
0.000 |
z |
0.000 |
0.000 |
7.197 |
<r2> (average value of r
2) Å
2
<r2> |
190.686 |
(<r2>)1/2 |
13.809 |