Vibrational Frequencies calculated at wB97X-D/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 |
A1 |
3250 |
3107 |
25.15 |
|
|
|
2 |
A1 |
3204 |
3063 |
13.63 |
|
|
|
3 |
A1 |
3186 |
3046 |
12.74 |
|
|
|
4 |
A1 |
3158 |
3019 |
1.90 |
|
|
|
5 |
A1 |
1749 |
1672 |
0.00 |
|
|
|
6 |
A1 |
1663 |
1589 |
0.39 |
|
|
|
7 |
A1 |
1453 |
1389 |
0.22 |
|
|
|
8 |
A1 |
1398 |
1337 |
3.82 |
|
|
|
9 |
A1 |
1309 |
1251 |
0.85 |
|
|
|
10 |
A1 |
1123 |
1074 |
0.32 |
|
|
|
11 |
A1 |
903 |
863 |
0.09 |
|
|
|
12 |
A1 |
405 |
387 |
0.04 |
|
|
|
13 |
A1 |
190 |
182 |
0.11 |
|
|
|
14 |
A2 |
1043 |
998 |
0.00 |
|
|
|
15 |
A2 |
1001 |
957 |
0.00 |
|
|
|
16 |
A2 |
954 |
912 |
0.00 |
|
|
|
17 |
A2 |
748 |
715 |
0.00 |
|
|
|
18 |
A2 |
334 |
320 |
0.00 |
|
|
|
19 |
A2 |
131 |
126 |
0.00 |
|
|
|
20 |
B1 |
1030 |
985 |
19.24 |
|
|
|
21 |
B1 |
960 |
918 |
110.71 |
|
|
|
22 |
B1 |
850 |
813 |
2.74 |
|
|
|
23 |
B1 |
601 |
575 |
30.24 |
|
|
|
24 |
B1 |
71 |
68 |
0.25 |
|
|
|
25 |
B2 |
3249 |
3106 |
0.01 |
|
|
|
26 |
B2 |
3186 |
3046 |
0.12 |
|
|
|
27 |
B2 |
3165 |
3026 |
1.74 |
|
|
|
28 |
B2 |
3157 |
3018 |
8.76 |
|
|
|
29 |
B2 |
1720 |
1644 |
18.68 |
|
|
|
30 |
B2 |
1500 |
1434 |
12.07 |
|
|
|
31 |
B2 |
1405 |
1343 |
0.26 |
|
|
|
32 |
B2 |
1334 |
1275 |
0.72 |
|
|
|
33 |
B2 |
1223 |
1169 |
2.02 |
|
|
|
34 |
B2 |
972 |
930 |
4.30 |
|
|
|
35 |
B2 |
696 |
666 |
0.32 |
|
|
|
36 |
B2 |
357 |
341 |
12.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26339.4 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 25180.4 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.107 |
|
|
|
2 |
C |
-0.107 |
|
|
|
3 |
C |
-0.066 |
|
|
|
4 |
C |
-0.066 |
|
|
|
5 |
C |
-0.291 |
|
|
|
6 |
C |
-0.291 |
|
|
|
7 |
H |
0.113 |
|
|
|
8 |
H |
0.113 |
|
|
|
9 |
H |
0.126 |
|
|
|
10 |
H |
0.126 |
|
|
|
11 |
H |
0.111 |
|
|
|
12 |
H |
0.111 |
|
|
|
13 |
H |
0.114 |
|
|
|
14 |
H |
0.114 |
|
|
|
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 |
-0.050 |
0.050 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.761 |
0.000 |
0.000 |
y |
0.000 |
-33.498 |
0.000 |
z |
0.000 |
0.000 |
-33.408 |
|
Traceless |
| x | y | z |
x |
-8.308 |
0.000 |
0.000 |
y |
0.000 |
4.087 |
0.000 |
z |
0.000 |
0.000 |
4.222 |
|
Polar |
3z2-r2 | 8.443 |
x2-y2 | -8.263 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.590 |
0.000 |
0.000 |
y |
0.000 |
22.006 |
0.000 |
z |
0.000 |
0.000 |
9.061 |
<r2> (average value of r
2) Å
2
<r2> |
230.961 |
(<r2>)1/2 |
15.197 |