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' |
3162 |
3011 |
29.81 |
|
|
|
2 |
A' |
3158 |
3008 |
27.15 |
|
|
|
3 |
A' |
3074 |
2927 |
20.07 |
|
|
|
4 |
A' |
2997 |
2854 |
101.34 |
|
|
|
5 |
A' |
2984 |
2842 |
40.40 |
|
|
|
6 |
A' |
1543 |
1469 |
2.33 |
|
|
|
7 |
A' |
1515 |
1443 |
1.13 |
|
|
|
8 |
A' |
1511 |
1439 |
11.13 |
|
|
|
9 |
A' |
1491 |
1420 |
0.59 |
|
|
|
10 |
A' |
1441 |
1372 |
38.60 |
|
|
|
11 |
A' |
1401 |
1334 |
1.94 |
|
|
|
12 |
A' |
1255 |
1196 |
75.66 |
|
|
|
13 |
A' |
1199 |
1142 |
120.96 |
|
|
|
14 |
A' |
1126 |
1072 |
5.63 |
|
|
|
15 |
A' |
1056 |
1006 |
20.36 |
|
|
|
16 |
A' |
882 |
840 |
10.98 |
|
|
|
17 |
A' |
475 |
453 |
0.58 |
|
|
|
18 |
A' |
294 |
280 |
2.97 |
|
|
|
19 |
A" |
3164 |
3013 |
28.01 |
|
|
|
20 |
A" |
3051 |
2905 |
57.22 |
|
|
|
21 |
A" |
3020 |
2876 |
79.48 |
|
|
|
22 |
A" |
1495 |
1423 |
10.15 |
|
|
|
23 |
A" |
1489 |
1418 |
6.02 |
|
|
|
24 |
A" |
1307 |
1245 |
2.50 |
|
|
|
25 |
A" |
1206 |
1148 |
10.88 |
|
|
|
26 |
A" |
1175 |
1119 |
0.06 |
|
|
|
27 |
A" |
832 |
792 |
0.32 |
|
|
|
28 |
A" |
254 |
242 |
2.44 |
|
|
|
29 |
A" |
196 |
187 |
1.88 |
|
|
|
30 |
A" |
111 |
106 |
3.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23931.4 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 22789.8 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 |
-0.199 |
|
|
|
2 |
O |
-0.351 |
|
|
|
3 |
C |
-0.035 |
|
|
|
4 |
C |
-0.583 |
|
|
|
5 |
H |
0.157 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
H |
0.130 |
|
|
|
8 |
H |
0.126 |
|
|
|
9 |
H |
0.126 |
|
|
|
10 |
H |
0.155 |
|
|
|
11 |
H |
0.172 |
|
|
|
12 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.077 |
-0.815 |
0.000 |
1.351 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.598 |
2.022 |
0.000 |
y |
2.022 |
-25.717 |
0.000 |
z |
0.000 |
0.000 |
-26.679 |
|
Traceless |
| x | y | z |
x |
0.599 |
2.022 |
0.000 |
y |
2.022 |
0.422 |
0.000 |
z |
0.000 |
0.000 |
-1.021 |
|
Polar |
3z2-r2 | -2.043 |
x2-y2 | 0.118 |
xy | 2.022 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.444 |
0.621 |
0.000 |
y |
0.621 |
6.409 |
0.000 |
z |
0.000 |
0.000 |
5.638 |
<r2> (average value of r
2) Å
2
<r2> |
103.200 |
(<r2>)1/2 |
10.159 |