Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3100 |
3081 |
5.72 |
66.22 |
0.58 |
0.74 |
2 |
A |
3035 |
3017 |
0.77 |
20.87 |
0.68 |
0.81 |
3 |
A |
2971 |
2953 |
6.55 |
350.49 |
0.00 |
0.00 |
4 |
A |
1719 |
1708 |
177.83 |
13.61 |
0.58 |
0.73 |
5 |
A |
1390 |
1382 |
23.02 |
11.61 |
0.59 |
0.74 |
6 |
A |
1382 |
1374 |
5.93 |
10.03 |
0.73 |
0.84 |
7 |
A |
1304 |
1296 |
21.09 |
2.02 |
0.50 |
0.67 |
8 |
A |
1029 |
1023 |
0.03 |
1.75 |
0.09 |
0.16 |
9 |
A |
826 |
821 |
0.01 |
0.72 |
0.13 |
0.23 |
10 |
A |
777 |
772 |
2.21 |
14.90 |
0.10 |
0.19 |
11 |
A |
370 |
368 |
1.79 |
0.79 |
0.59 |
0.75 |
12 |
A |
59 |
59 |
0.01 |
0.35 |
0.75 |
0.86 |
13 |
B |
3099 |
3080 |
10.47 |
56.97 |
0.75 |
0.86 |
14 |
B |
3041 |
3022 |
13.64 |
93.95 |
0.75 |
0.86 |
15 |
B |
2965 |
2947 |
1.03 |
4.17 |
0.75 |
0.86 |
16 |
B |
1408 |
1400 |
19.14 |
0.07 |
0.75 |
0.86 |
17 |
B |
1378 |
1369 |
0.34 |
1.55 |
0.75 |
0.86 |
18 |
B |
1314 |
1306 |
84.81 |
0.03 |
0.75 |
0.86 |
19 |
B |
1194 |
1186 |
51.48 |
7.57 |
0.75 |
0.86 |
20 |
B |
1050 |
1044 |
2.47 |
0.19 |
0.75 |
0.86 |
21 |
B |
851 |
846 |
7.35 |
1.46 |
0.75 |
0.86 |
22 |
B |
514 |
511 |
12.57 |
0.97 |
0.75 |
0.86 |
23 |
B |
471 |
468 |
0.19 |
0.31 |
0.75 |
0.86 |
24 |
B |
128 |
128 |
0.02 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17687.5 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 17579.6 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.236 |
|
|
|
2 |
O |
-0.525 |
|
|
|
3 |
C |
0.555 |
|
|
|
4 |
C |
0.555 |
|
|
|
5 |
H |
-0.231 |
|
|
|
6 |
H |
-0.231 |
|
|
|
7 |
H |
-0.105 |
|
|
|
8 |
H |
-0.075 |
|
|
|
9 |
H |
-0.105 |
|
|
|
10 |
H |
-0.075 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.023 |
3.023 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.565 |
-0.058 |
0.000 |
y |
-0.058 |
-24.003 |
0.000 |
z |
0.000 |
0.000 |
-29.369 |
|
Traceless |
| x | y | z |
x |
2.120 |
-0.058 |
0.000 |
y |
-0.058 |
2.964 |
0.000 |
z |
0.000 |
0.000 |
-5.085 |
|
Polar |
3z2-r2 | -10.170 |
x2-y2 | -0.563 |
xy | -0.058 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.290 |
-0.031 |
0.000 |
y |
-0.031 |
7.452 |
0.000 |
z |
0.000 |
0.000 |
7.431 |
<r2> (average value of r
2) Å
2
<r2> |
83.045 |
(<r2>)1/2 |
9.113 |