Vibrational Frequencies calculated at wB97X-D/6-31+G**
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' |
3277 |
3121 |
8.15 |
|
|
|
2 |
A' |
3222 |
3068 |
4.25 |
|
|
|
3 |
A' |
3206 |
3053 |
6.99 |
|
|
|
4 |
A' |
3182 |
3030 |
6.70 |
|
|
|
5 |
A' |
3170 |
3019 |
7.13 |
|
|
|
6 |
A' |
2928 |
2789 |
91.15 |
|
|
|
7 |
A' |
1823 |
1736 |
466.53 |
|
|
|
8 |
A' |
1751 |
1668 |
50.92 |
|
|
|
9 |
A' |
1691 |
1610 |
33.62 |
|
|
|
10 |
A' |
1470 |
1400 |
4.17 |
|
|
|
11 |
A' |
1431 |
1362 |
0.69 |
|
|
|
12 |
A' |
1344 |
1280 |
1.86 |
|
|
|
13 |
A' |
1337 |
1273 |
2.16 |
|
|
|
14 |
A' |
1280 |
1219 |
2.08 |
|
|
|
15 |
A' |
1209 |
1151 |
36.28 |
|
|
|
16 |
A' |
1137 |
1083 |
114.21 |
|
|
|
17 |
A' |
974 |
927 |
5.20 |
|
|
|
18 |
A' |
611 |
582 |
15.53 |
|
|
|
19 |
A' |
436 |
415 |
0.91 |
|
|
|
20 |
A' |
393 |
374 |
4.77 |
|
|
|
21 |
A' |
156 |
149 |
7.24 |
|
|
|
22 |
A" |
1045 |
996 |
40.16 |
|
|
|
23 |
A" |
1027 |
978 |
7.40 |
|
|
|
24 |
A" |
995 |
947 |
48.91 |
|
|
|
25 |
A" |
971 |
924 |
19.24 |
|
|
|
26 |
A" |
880 |
838 |
9.71 |
|
|
|
27 |
A" |
651 |
620 |
3.11 |
|
|
|
28 |
A" |
277 |
264 |
8.52 |
|
|
|
29 |
A" |
196 |
187 |
2.01 |
|
|
|
30 |
A" |
93 |
88 |
3.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21081.0 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 20075.4 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.062 |
|
|
|
2 |
O |
-0.405 |
|
|
|
3 |
C |
-0.071 |
|
|
|
4 |
C |
-0.114 |
|
|
|
5 |
C |
-0.104 |
|
|
|
6 |
C |
-0.303 |
|
|
|
7 |
H |
0.119 |
|
|
|
8 |
H |
0.174 |
|
|
|
9 |
H |
0.155 |
|
|
|
10 |
H |
0.161 |
|
|
|
11 |
H |
0.158 |
|
|
|
12 |
H |
0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.931 |
4.189 |
0.000 |
4.292 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.666 |
-3.476 |
0.000 |
y |
-3.476 |
-44.034 |
0.000 |
z |
0.000 |
0.000 |
-38.556 |
|
Traceless |
| x | y | z |
x |
8.629 |
-3.476 |
0.000 |
y |
-3.476 |
-8.423 |
0.000 |
z |
0.000 |
0.000 |
-0.206 |
|
Polar |
3z2-r2 | -0.412 |
x2-y2 | 11.368 |
xy | -3.476 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.685 |
2.722 |
0.000 |
y |
2.722 |
18.263 |
0.000 |
z |
0.000 |
0.000 |
5.431 |
<r2> (average value of r
2) Å
2
<r2> |
242.429 |
(<r2>)1/2 |
15.570 |