Vibrational Frequencies calculated at mPW1PW91/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 |
A' |
3896 |
3737 |
28.34 |
100.49 |
0.27 |
0.42 |
2 |
A' |
3136 |
3008 |
25.60 |
58.29 |
0.74 |
0.85 |
3 |
A' |
3059 |
2934 |
15.10 |
149.83 |
0.00 |
0.01 |
4 |
A' |
2997 |
2875 |
67.96 |
133.64 |
0.08 |
0.15 |
5 |
A' |
1531 |
1468 |
1.51 |
3.47 |
0.66 |
0.79 |
6 |
A' |
1501 |
1440 |
2.60 |
11.57 |
0.75 |
0.86 |
7 |
A' |
1462 |
1402 |
11.13 |
2.81 |
0.41 |
0.59 |
8 |
A' |
1402 |
1344 |
3.13 |
0.15 |
0.73 |
0.84 |
9 |
A' |
1278 |
1226 |
74.35 |
2.00 |
0.75 |
0.86 |
10 |
A' |
1129 |
1083 |
39.75 |
5.13 |
0.62 |
0.76 |
11 |
A' |
1048 |
1006 |
48.36 |
4.57 |
0.12 |
0.22 |
12 |
A' |
914 |
877 |
10.04 |
4.63 |
0.31 |
0.47 |
13 |
A' |
418 |
401 |
10.81 |
0.29 |
0.70 |
0.82 |
14 |
A" |
3138 |
3010 |
29.12 |
44.63 |
0.75 |
0.86 |
15 |
A" |
3025 |
2902 |
52.65 |
97.66 |
0.75 |
0.86 |
16 |
A" |
1482 |
1422 |
6.18 |
7.40 |
0.75 |
0.86 |
17 |
A" |
1305 |
1252 |
0.01 |
6.32 |
0.75 |
0.86 |
18 |
A" |
1184 |
1136 |
4.09 |
0.96 |
0.75 |
0.86 |
19 |
A" |
820 |
786 |
0.22 |
0.07 |
0.75 |
0.86 |
20 |
A" |
279 |
268 |
74.83 |
2.02 |
0.75 |
0.86 |
21 |
A" |
242 |
232 |
42.28 |
0.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17623.6 cm
-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 16904.5 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.250 |
|
|
|
2 |
C |
0.055 |
|
|
|
3 |
O |
-0.331 |
|
|
|
4 |
H |
0.187 |
|
|
|
5 |
H |
0.075 |
|
|
|
6 |
H |
0.090 |
|
|
|
7 |
H |
0.090 |
|
|
|
8 |
H |
0.042 |
|
|
|
9 |
H |
0.042 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.011 |
1.515 |
0.000 |
1.515 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.594 |
-2.277 |
0.000 |
y |
-2.277 |
-19.870 |
0.000 |
z |
0.000 |
0.000 |
-20.001 |
|
Traceless |
| x | y | z |
x |
2.342 |
-2.277 |
0.000 |
y |
-2.277 |
-1.072 |
0.000 |
z |
0.000 |
0.000 |
-1.270 |
|
Polar |
3z2-r2 | -2.540 |
x2-y2 | 2.276 |
xy | -2.277 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.995 |
-0.193 |
0.000 |
y |
-0.193 |
4.481 |
0.000 |
z |
0.000 |
0.000 |
4.089 |
<r2> (average value of r
2) Å
2
<r2> |
53.808 |
(<r2>)1/2 |
7.335 |