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 |
A1 |
3305 |
3170 |
0.01 |
212.38 |
0.14 |
0.24 |
2 |
A1 |
3278 |
3144 |
0.18 |
25.82 |
0.38 |
0.55 |
3 |
A1 |
1535 |
1473 |
19.31 |
40.99 |
0.15 |
0.27 |
4 |
A1 |
1434 |
1376 |
2.98 |
15.39 |
0.36 |
0.53 |
5 |
A1 |
1178 |
1130 |
0.66 |
28.65 |
0.18 |
0.31 |
6 |
A1 |
1111 |
1066 |
14.39 |
5.99 |
0.19 |
0.32 |
7 |
A1 |
1027 |
985 |
40.11 |
0.81 |
0.23 |
0.37 |
8 |
A1 |
892 |
856 |
14.64 |
0.41 |
0.73 |
0.84 |
9 |
A2 |
902 |
865 |
0.00 |
0.44 |
0.75 |
0.86 |
10 |
A2 |
749 |
719 |
0.00 |
0.05 |
0.75 |
0.86 |
11 |
A2 |
622 |
597 |
0.00 |
0.01 |
0.75 |
0.86 |
12 |
B1 |
869 |
833 |
0.08 |
0.55 |
0.75 |
0.86 |
13 |
B1 |
770 |
739 |
102.12 |
0.44 |
0.75 |
0.86 |
14 |
B1 |
633 |
607 |
23.43 |
1.44 |
0.75 |
0.86 |
15 |
B2 |
3297 |
3163 |
0.66 |
9.77 |
0.75 |
0.86 |
16 |
B2 |
3267 |
3134 |
2.05 |
98.32 |
0.75 |
0.86 |
17 |
B2 |
1616 |
1550 |
0.37 |
0.49 |
0.75 |
0.86 |
18 |
B2 |
1296 |
1243 |
0.42 |
0.54 |
0.75 |
0.86 |
19 |
B2 |
1232 |
1182 |
17.65 |
0.36 |
0.75 |
0.86 |
20 |
B2 |
1074 |
1031 |
2.67 |
4.72 |
0.75 |
0.86 |
21 |
B2 |
896 |
860 |
0.58 |
3.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15491.9 cm
-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 14859.8 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 |
O |
-0.139 |
|
|
|
2 |
C |
0.000 |
|
|
|
3 |
C |
0.000 |
|
|
|
4 |
C |
-0.159 |
|
|
|
5 |
C |
-0.159 |
|
|
|
6 |
H |
0.119 |
|
|
|
7 |
H |
0.119 |
|
|
|
8 |
H |
0.109 |
|
|
|
9 |
H |
0.109 |
|
|
|
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 |
-0.558 |
0.558 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.625 |
0.000 |
0.000 |
y |
0.000 |
-23.970 |
0.000 |
z |
0.000 |
0.000 |
-27.664 |
|
Traceless |
| x | y | z |
x |
-5.808 |
0.000 |
0.000 |
y |
0.000 |
5.674 |
0.000 |
z |
0.000 |
0.000 |
0.133 |
|
Polar |
3z2-r2 | 0.267 |
x2-y2 | -7.655 |
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 |
3.992 |
0.000 |
0.000 |
y |
0.000 |
7.851 |
0.000 |
z |
0.000 |
0.000 |
7.291 |
<r2> (average value of r
2) Å
2
<r2> |
80.571 |
(<r2>)1/2 |
8.976 |