Vibrational Frequencies calculated at B3LYP/aug-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 |
3130 |
3028 |
8.80 |
|
|
|
2 |
A1 |
3102 |
3002 |
18.85 |
|
|
|
3 |
A1 |
3014 |
2916 |
42.14 |
|
|
|
4 |
A1 |
1713 |
1658 |
23.61 |
|
|
|
5 |
A1 |
1502 |
1454 |
14.38 |
|
|
|
6 |
A1 |
1445 |
1398 |
1.60 |
|
|
|
7 |
A1 |
1415 |
1369 |
0.30 |
|
|
|
8 |
A1 |
1085 |
1050 |
2.76 |
|
|
|
9 |
A1 |
815 |
788 |
0.19 |
|
|
|
10 |
A1 |
379 |
367 |
0.33 |
|
|
|
11 |
A2 |
3048 |
2949 |
0.00 |
|
|
|
12 |
A2 |
1472 |
1424 |
0.00 |
|
|
|
13 |
A2 |
1022 |
989 |
0.00 |
|
|
|
14 |
A2 |
703 |
680 |
0.00 |
|
|
|
15 |
A2 |
168 |
163 |
0.00 |
|
|
|
16 |
B1 |
3051 |
2952 |
40.18 |
|
|
|
17 |
B1 |
1490 |
1441 |
15.62 |
|
|
|
18 |
B1 |
1109 |
1073 |
0.05 |
|
|
|
19 |
B1 |
923 |
893 |
46.04 |
|
|
|
20 |
B1 |
442 |
428 |
8.54 |
|
|
|
21 |
B1 |
209 |
203 |
0.45 |
|
|
|
22 |
B2 |
3207 |
3103 |
18.01 |
|
|
|
23 |
B2 |
3101 |
3000 |
25.61 |
|
|
|
24 |
B2 |
3008 |
2910 |
18.49 |
|
|
|
25 |
B2 |
1483 |
1435 |
3.95 |
|
|
|
26 |
B2 |
1410 |
1364 |
9.13 |
|
|
|
27 |
B2 |
1297 |
1254 |
3.15 |
|
|
|
28 |
B2 |
987 |
955 |
0.46 |
|
|
|
29 |
B2 |
961 |
930 |
0.06 |
|
|
|
30 |
B2 |
439 |
425 |
1.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23565.2 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 22799.4 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 B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.927 |
|
|
|
2 |
C |
-1.002 |
|
|
|
3 |
H |
0.228 |
|
|
|
4 |
H |
0.228 |
|
|
|
5 |
C |
-0.770 |
|
|
|
6 |
C |
-0.770 |
|
|
|
7 |
H |
0.184 |
|
|
|
8 |
H |
0.198 |
|
|
|
9 |
H |
0.198 |
|
|
|
10 |
H |
0.184 |
|
|
|
11 |
H |
0.198 |
|
|
|
12 |
H |
0.198 |
|
|
|
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 |
-0.573 |
0.573 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.423 |
0.000 |
0.000 |
y |
0.000 |
-26.107 |
0.000 |
z |
0.000 |
0.000 |
-26.678 |
|
Traceless |
| x | y | z |
x |
-2.030 |
0.000 |
0.000 |
y |
0.000 |
1.443 |
0.000 |
z |
0.000 |
0.000 |
0.587 |
|
Polar |
3z2-r2 | 1.174 |
x2-y2 | -2.316 |
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 |
6.245 |
0.000 |
0.000 |
y |
0.000 |
7.964 |
0.000 |
z |
0.000 |
0.000 |
9.567 |
<r2> (average value of r
2) Å
2
<r2> |
90.902 |
(<r2>)1/2 |
9.534 |