Vibrational Frequencies calculated at BLYP/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 |
3046 |
3051 |
11.16 |
|
|
|
2 |
A |
3031 |
3036 |
30.38 |
|
|
|
3 |
A |
3022 |
3027 |
21.33 |
|
|
|
4 |
A |
2977 |
2981 |
23.86 |
|
|
|
5 |
A |
2964 |
2969 |
8.42 |
|
|
|
6 |
A |
2942 |
2947 |
48.54 |
|
|
|
7 |
A |
1798 |
1801 |
326.68 |
|
|
|
8 |
A |
1452 |
1454 |
0.18 |
|
|
|
9 |
A |
1429 |
1432 |
3.91 |
|
|
|
10 |
A |
1395 |
1397 |
6.24 |
|
|
|
11 |
A |
1334 |
1336 |
14.95 |
|
|
|
12 |
A |
1294 |
1296 |
2.73 |
|
|
|
13 |
A |
1250 |
1252 |
5.54 |
|
|
|
14 |
A |
1205 |
1207 |
3.92 |
|
|
|
15 |
A |
1165 |
1166 |
5.49 |
|
|
|
16 |
A |
1144 |
1146 |
3.57 |
|
|
|
17 |
A |
1095 |
1096 |
168.70 |
|
|
|
18 |
A |
1050 |
1052 |
16.09 |
|
|
|
19 |
A |
1000 |
1002 |
44.43 |
|
|
|
20 |
A |
963 |
965 |
41.51 |
|
|
|
21 |
A |
903 |
905 |
4.53 |
|
|
|
22 |
A |
860 |
861 |
9.24 |
|
|
|
23 |
A |
835 |
836 |
27.46 |
|
|
|
24 |
A |
767 |
769 |
4.47 |
|
|
|
25 |
A |
652 |
653 |
2.75 |
|
|
|
26 |
A |
614 |
615 |
4.14 |
|
|
|
27 |
A |
511 |
512 |
2.14 |
|
|
|
28 |
A |
466 |
467 |
2.18 |
|
|
|
29 |
A |
206 |
207 |
1.70 |
|
|
|
30 |
A |
150 |
150 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20759.3 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 20792.5 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 BLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.115 |
|
|
|
2 |
C |
0.001 |
|
|
|
3 |
C |
-0.000 |
|
|
|
4 |
C |
0.159 |
|
|
|
5 |
O |
-0.209 |
|
|
|
6 |
O |
-0.178 |
|
|
|
7 |
H |
0.025 |
|
|
|
8 |
H |
0.036 |
|
|
|
9 |
H |
0.016 |
|
|
|
10 |
H |
0.002 |
|
|
|
11 |
H |
0.017 |
|
|
|
12 |
H |
0.016 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.848 |
1.344 |
0.358 |
4.091 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.798 |
1.673 |
0.262 |
y |
1.673 |
-35.328 |
-0.052 |
z |
0.262 |
-0.052 |
-33.718 |
|
Traceless |
| x | y | z |
x |
-5.274 |
1.673 |
0.262 |
y |
1.673 |
1.429 |
-0.052 |
z |
0.262 |
-0.052 |
3.845 |
|
Polar |
3z2-r2 | 7.690 |
x2-y2 | -4.469 |
xy | 1.673 |
xz | 0.262 |
yz | -0.052 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.524 |
0.501 |
-0.108 |
y |
0.501 |
6.907 |
0.017 |
z |
-0.108 |
0.017 |
5.659 |
<r2> (average value of r
2) Å
2
<r2> |
142.910 |
(<r2>)1/2 |
11.955 |