Vibrational Frequencies calculated at BLYP/STO-3G
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' |
3376 |
3124 |
1.54 |
|
|
|
2 |
A' |
3337 |
3087 |
3.09 |
|
|
|
3 |
A' |
3308 |
3060 |
7.19 |
|
|
|
4 |
A' |
3192 |
2953 |
0.19 |
|
|
|
5 |
A' |
3004 |
2779 |
57.71 |
|
|
|
6 |
A' |
1737 |
1607 |
43.51 |
|
|
|
7 |
A' |
1698 |
1571 |
31.82 |
|
|
|
8 |
A' |
1622 |
1501 |
13.95 |
|
|
|
9 |
A' |
1516 |
1402 |
2.03 |
|
|
|
10 |
A' |
1426 |
1320 |
1.88 |
|
|
|
11 |
A' |
1363 |
1261 |
1.14 |
|
|
|
12 |
A' |
1319 |
1220 |
1.49 |
|
|
|
13 |
A' |
1163 |
1076 |
14.26 |
|
|
|
14 |
A' |
1062 |
983 |
37.21 |
|
|
|
15 |
A' |
971 |
898 |
16.63 |
|
|
|
16 |
A' |
511 |
473 |
3.29 |
|
|
|
17 |
A' |
448 |
414 |
1.04 |
|
|
|
18 |
A' |
194 |
180 |
1.72 |
|
|
|
19 |
A" |
3329 |
3080 |
0.54 |
|
|
|
20 |
A" |
1619 |
1498 |
4.83 |
|
|
|
21 |
A" |
1108 |
1025 |
0.98 |
|
|
|
22 |
A" |
1047 |
968 |
17.69 |
|
|
|
23 |
A" |
928 |
859 |
0.02 |
|
|
|
24 |
A" |
763 |
706 |
0.00 |
|
|
|
25 |
A" |
271 |
250 |
3.21 |
|
|
|
26 |
A" |
171 |
158 |
0.08 |
|
|
|
27 |
A" |
118 |
109 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20298.3 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 18779.9 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.218 |
|
|
|
2 |
C |
-0.054 |
|
|
|
3 |
C |
-0.097 |
|
|
|
4 |
C |
0.065 |
|
|
|
5 |
O |
-0.156 |
|
|
|
6 |
H |
0.050 |
|
|
|
7 |
H |
0.080 |
|
|
|
8 |
H |
0.076 |
|
|
|
9 |
H |
0.083 |
|
|
|
10 |
H |
0.085 |
|
|
|
11 |
H |
0.085 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.024 |
-1.053 |
0.000 |
2.281 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.348 |
1.882 |
0.000 |
y |
1.882 |
-27.275 |
0.000 |
z |
0.000 |
0.000 |
-28.166 |
|
Traceless |
| x | y | z |
x |
-2.627 |
1.882 |
0.000 |
y |
1.882 |
1.982 |
0.000 |
z |
0.000 |
0.000 |
0.646 |
|
Polar |
3z2-r2 | 1.291 |
x2-y2 | -3.073 |
xy | 1.882 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.024 |
-1.499 |
0.000 |
y |
-1.499 |
4.103 |
0.000 |
z |
0.000 |
0.000 |
1.579 |
<r2> (average value of r
2) Å
2
<r2> |
168.209 |
(<r2>)1/2 |
12.970 |