Vibrational Frequencies calculated at mPW1PW91/3-21G
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 |
3272 |
3123 |
22.69 |
|
|
|
2 |
A1 |
3211 |
3066 |
19.04 |
|
|
|
3 |
A1 |
3195 |
3050 |
5.35 |
|
|
|
4 |
A1 |
3180 |
3036 |
1.71 |
|
|
|
5 |
A1 |
1713 |
1635 |
0.01 |
|
|
|
6 |
A1 |
1655 |
1580 |
0.01 |
|
|
|
7 |
A1 |
1491 |
1423 |
0.20 |
|
|
|
8 |
A1 |
1397 |
1334 |
3.76 |
|
|
|
9 |
A1 |
1335 |
1274 |
0.73 |
|
|
|
10 |
A1 |
1140 |
1089 |
2.48 |
|
|
|
11 |
A1 |
909 |
868 |
0.16 |
|
|
|
12 |
A1 |
412 |
393 |
0.00 |
|
|
|
13 |
A1 |
173 |
165 |
0.02 |
|
|
|
14 |
A2 |
1061 |
1012 |
0.00 |
|
|
|
15 |
A2 |
1015 |
969 |
0.00 |
|
|
|
16 |
A2 |
966 |
922 |
0.00 |
|
|
|
17 |
A2 |
750 |
716 |
0.00 |
|
|
|
18 |
A2 |
335 |
320 |
0.00 |
|
|
|
19 |
A2 |
151 |
144 |
0.00 |
|
|
|
20 |
B1 |
1051 |
1003 |
36.95 |
|
|
|
21 |
B1 |
973 |
929 |
151.61 |
|
|
|
22 |
B1 |
860 |
821 |
3.44 |
|
|
|
23 |
B1 |
611 |
583 |
41.39 |
|
|
|
24 |
B1 |
103 |
98 |
0.37 |
|
|
|
25 |
B2 |
3271 |
3122 |
0.31 |
|
|
|
26 |
B2 |
3196 |
3051 |
0.55 |
|
|
|
27 |
B2 |
3180 |
3036 |
6.28 |
|
|
|
28 |
B2 |
3173 |
3029 |
0.17 |
|
|
|
29 |
B2 |
1705 |
1628 |
9.62 |
|
|
|
30 |
B2 |
1534 |
1464 |
10.01 |
|
|
|
31 |
B2 |
1441 |
1375 |
0.16 |
|
|
|
32 |
B2 |
1356 |
1295 |
0.32 |
|
|
|
33 |
B2 |
1243 |
1187 |
3.54 |
|
|
|
34 |
B2 |
995 |
950 |
5.70 |
|
|
|
35 |
B2 |
715 |
683 |
0.29 |
|
|
|
36 |
B2 |
364 |
348 |
10.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26565.3 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 25359.2 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.219 |
|
|
|
2 |
C |
-0.219 |
|
|
|
3 |
C |
-0.234 |
|
|
|
4 |
C |
-0.234 |
|
|
|
5 |
C |
-0.418 |
|
|
|
6 |
C |
-0.418 |
|
|
|
7 |
H |
0.219 |
|
|
|
8 |
H |
0.219 |
|
|
|
9 |
H |
0.222 |
|
|
|
10 |
H |
0.222 |
|
|
|
11 |
H |
0.213 |
|
|
|
12 |
H |
0.213 |
|
|
|
13 |
H |
0.218 |
|
|
|
14 |
H |
0.218 |
|
|
|
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 |
-0.044 |
0.044 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.238 |
0.000 |
0.000 |
y |
0.000 |
-32.230 |
0.000 |
z |
0.000 |
0.000 |
-32.579 |
|
Traceless |
| x | y | z |
x |
-9.834 |
0.000 |
0.000 |
y |
0.000 |
5.179 |
0.000 |
z |
0.000 |
0.000 |
4.655 |
|
Polar |
3z2-r2 | 9.310 |
x2-y2 | -10.009 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
231.664 |
(<r2>)1/2 |
15.221 |