Vibrational Frequencies calculated at wB97X-D/6-311G**
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' |
3900 |
3731 |
19.03 |
|
|
|
2 |
A' |
3149 |
3012 |
63.52 |
|
|
|
3 |
A' |
3132 |
2996 |
18.78 |
|
|
|
4 |
A' |
3098 |
2963 |
18.07 |
|
|
|
5 |
A' |
3087 |
2953 |
30.90 |
|
|
|
6 |
A' |
3058 |
2925 |
24.21 |
|
|
|
7 |
A' |
1517 |
1451 |
12.43 |
|
|
|
8 |
A' |
1487 |
1422 |
8.79 |
|
|
|
9 |
A' |
1458 |
1394 |
64.12 |
|
|
|
10 |
A' |
1354 |
1295 |
1.81 |
|
|
|
11 |
A' |
1276 |
1221 |
34.37 |
|
|
|
12 |
A' |
1221 |
1167 |
0.17 |
|
|
|
13 |
A' |
1172 |
1121 |
131.24 |
|
|
|
14 |
A' |
1096 |
1048 |
31.76 |
|
|
|
15 |
A' |
998 |
955 |
8.65 |
|
|
|
16 |
A' |
915 |
875 |
1.30 |
|
|
|
17 |
A' |
761 |
728 |
4.31 |
|
|
|
18 |
A' |
613 |
587 |
2.99 |
|
|
|
19 |
A' |
466 |
445 |
4.88 |
|
|
|
20 |
A' |
188 |
180 |
1.69 |
|
|
|
21 |
A" |
3131 |
2995 |
42.30 |
|
|
|
22 |
A" |
3054 |
2921 |
37.75 |
|
|
|
23 |
A" |
1478 |
1413 |
3.43 |
|
|
|
24 |
A" |
1299 |
1243 |
0.20 |
|
|
|
25 |
A" |
1254 |
1200 |
0.67 |
|
|
|
26 |
A" |
1247 |
1193 |
0.20 |
|
|
|
27 |
A" |
1192 |
1140 |
0.02 |
|
|
|
28 |
A" |
1056 |
1010 |
10.90 |
|
|
|
29 |
A" |
948 |
907 |
6.93 |
|
|
|
30 |
A" |
934 |
893 |
0.02 |
|
|
|
31 |
A" |
792 |
757 |
0.66 |
|
|
|
32 |
A" |
405 |
388 |
48.38 |
|
|
|
33 |
A" |
318 |
304 |
70.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25525.9 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 24415.5 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.036 |
|
|
|
2 |
C |
-0.239 |
|
|
|
3 |
C |
-0.239 |
|
|
|
4 |
C |
-0.256 |
|
|
|
5 |
O |
-0.386 |
|
|
|
6 |
H |
0.125 |
|
|
|
7 |
H |
0.126 |
|
|
|
8 |
H |
0.110 |
|
|
|
9 |
H |
0.126 |
|
|
|
10 |
H |
0.110 |
|
|
|
11 |
H |
0.130 |
|
|
|
12 |
H |
0.126 |
|
|
|
13 |
H |
0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.298 |
-1.564 |
0.000 |
1.592 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.647 |
1.249 |
0.000 |
y |
1.249 |
-36.488 |
0.000 |
z |
0.000 |
0.000 |
-32.154 |
|
Traceless |
| x | y | z |
x |
6.674 |
1.249 |
0.000 |
y |
1.249 |
-6.587 |
0.000 |
z |
0.000 |
0.000 |
-0.087 |
|
Polar |
3z2-r2 | -0.174 |
x2-y2 | 8.841 |
xy | 1.249 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.906 |
-0.344 |
0.000 |
y |
-0.344 |
7.000 |
0.000 |
z |
0.000 |
0.000 |
6.966 |
<r2> (average value of r
2) Å
2
<r2> |
115.196 |
(<r2>)1/2 |
10.733 |