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 |
A' |
3259 |
3111 |
17.02 |
56.14 |
0.62 |
0.76 |
2 |
A' |
3180 |
3035 |
7.69 |
114.51 |
0.13 |
0.23 |
3 |
A' |
3171 |
3027 |
18.31 |
21.79 |
0.29 |
0.45 |
4 |
A' |
3144 |
3002 |
5.91 |
80.08 |
0.71 |
0.83 |
5 |
A' |
3058 |
2919 |
17.49 |
130.18 |
0.03 |
0.06 |
6 |
A' |
1740 |
1661 |
7.82 |
9.27 |
0.07 |
0.12 |
7 |
A' |
1561 |
1490 |
17.02 |
19.20 |
0.72 |
0.84 |
8 |
A' |
1503 |
1434 |
0.32 |
23.86 |
0.57 |
0.73 |
9 |
A' |
1465 |
1398 |
9.00 |
12.76 |
0.61 |
0.76 |
10 |
A' |
1373 |
1311 |
0.04 |
16.57 |
0.49 |
0.66 |
11 |
A' |
1229 |
1173 |
1.80 |
3.73 |
0.74 |
0.85 |
12 |
A' |
994 |
949 |
6.32 |
0.32 |
0.62 |
0.76 |
13 |
A' |
933 |
891 |
2.52 |
4.24 |
0.19 |
0.33 |
14 |
A' |
442 |
422 |
0.96 |
1.35 |
0.42 |
0.59 |
15 |
A" |
3112 |
2971 |
17.57 |
91.56 |
0.75 |
0.86 |
16 |
A" |
1551 |
1480 |
11.23 |
20.36 |
0.75 |
0.86 |
17 |
A" |
1113 |
1062 |
0.66 |
0.99 |
0.75 |
0.86 |
18 |
A" |
1053 |
1005 |
14.79 |
0.63 |
0.75 |
0.86 |
19 |
A" |
977 |
933 |
63.03 |
0.70 |
0.75 |
0.86 |
20 |
A" |
602 |
575 |
18.05 |
14.56 |
0.75 |
0.86 |
21 |
A" |
200 |
191 |
0.73 |
2.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17828.9 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 17019.5 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.676 |
|
|
|
2 |
C |
-0.204 |
|
|
|
3 |
C |
-0.425 |
|
|
|
4 |
H |
0.204 |
|
|
|
5 |
H |
0.209 |
|
|
|
6 |
H |
0.214 |
|
|
|
7 |
H |
0.222 |
|
|
|
8 |
H |
0.228 |
|
|
|
9 |
H |
0.228 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.347 |
-0.034 |
0.000 |
0.348 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.496 |
-0.133 |
0.000 |
y |
-0.133 |
-18.576 |
0.000 |
z |
0.000 |
0.000 |
-21.709 |
|
Traceless |
| x | y | z |
x |
1.646 |
-0.133 |
0.000 |
y |
-0.133 |
1.527 |
0.000 |
z |
0.000 |
0.000 |
-3.173 |
|
Polar |
3z2-r2 | -6.346 |
x2-y2 | 0.079 |
xy | -0.133 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.273 |
-0.085 |
0.000 |
y |
-0.085 |
4.230 |
0.000 |
z |
0.000 |
0.000 |
2.429 |
<r2> (average value of r
2) Å
2
<r2> |
54.901 |
(<r2>)1/2 |
7.410 |