Vibrational Frequencies calculated at BLYP/cc-pVTZ
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 |
3177 |
3168 |
7.98 |
|
|
|
2 |
A |
3090 |
3081 |
0.28 |
|
|
|
3 |
A |
3047 |
3038 |
24.14 |
|
|
|
4 |
A |
3035 |
3026 |
31.02 |
|
|
|
5 |
A |
3029 |
3020 |
26.18 |
|
|
|
6 |
A |
2970 |
2961 |
17.43 |
|
|
|
7 |
A |
2946 |
2937 |
40.76 |
|
|
|
8 |
A |
2916 |
2908 |
56.76 |
|
|
|
9 |
A |
1643 |
1638 |
144.10 |
|
|
|
10 |
A |
1486 |
1482 |
5.52 |
|
|
|
11 |
A |
1467 |
1462 |
3.64 |
|
|
|
12 |
A |
1451 |
1446 |
5.43 |
|
|
|
13 |
A |
1409 |
1404 |
0.45 |
|
|
|
14 |
A |
1380 |
1376 |
20.01 |
|
|
|
15 |
A |
1357 |
1353 |
52.28 |
|
|
|
16 |
A |
1311 |
1307 |
5.20 |
|
|
|
17 |
A |
1264 |
1261 |
0.38 |
|
|
|
18 |
A |
1172 |
1169 |
185.28 |
|
|
|
19 |
A |
1145 |
1141 |
3.80 |
|
|
|
20 |
A |
1096 |
1093 |
107.55 |
|
|
|
21 |
A |
1038 |
1034 |
104.23 |
|
|
|
22 |
A |
954 |
951 |
6.48 |
|
|
|
23 |
A |
941 |
938 |
21.29 |
|
|
|
24 |
A |
817 |
815 |
6.89 |
|
|
|
25 |
A |
807 |
804 |
16.22 |
|
|
|
26 |
A |
804 |
801 |
29.81 |
|
|
|
27 |
A |
677 |
675 |
6.13 |
|
|
|
28 |
A |
485 |
483 |
3.78 |
|
|
|
29 |
A |
423 |
422 |
1.48 |
|
|
|
30 |
A |
236 |
236 |
0.46 |
|
|
|
31 |
A |
203 |
202 |
0.25 |
|
|
|
32 |
A |
85 |
84 |
2.46 |
|
|
|
33 |
A |
42 |
42 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23951.0 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 23879.2 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.298 |
|
|
|
2 |
H |
0.095 |
|
|
|
3 |
H |
0.099 |
|
|
|
4 |
C |
0.089 |
|
|
|
5 |
H |
0.055 |
|
|
|
6 |
O |
-0.223 |
|
|
|
7 |
C |
0.050 |
|
|
|
8 |
H |
0.061 |
|
|
|
9 |
H |
0.061 |
|
|
|
10 |
C |
-0.265 |
|
|
|
11 |
H |
0.096 |
|
|
|
12 |
H |
0.096 |
|
|
|
13 |
H |
0.084 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.257 |
1.232 |
0.001 |
1.760 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.549 |
-0.043 |
0.004 |
y |
-0.043 |
-31.253 |
-0.009 |
z |
0.004 |
-0.009 |
-33.793 |
|
Traceless |
| x | y | z |
x |
1.975 |
-0.043 |
0.004 |
y |
-0.043 |
0.918 |
-0.009 |
z |
0.004 |
-0.009 |
-2.892 |
|
Polar |
3z2-r2 | -5.784 |
x2-y2 | 0.705 |
xy | -0.043 |
xz | 0.004 |
yz | -0.009 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
165.396 |
(<r2>)1/2 |
12.861 |