Vibrational Frequencies calculated at mPW1PW91/TZVP
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 |
3313 |
3160 |
0.02 |
203.47 |
0.12 |
0.22 |
2 |
A1 |
3285 |
3134 |
0.00 |
30.37 |
0.27 |
0.42 |
3 |
A1 |
1536 |
1465 |
21.06 |
47.35 |
0.14 |
0.25 |
4 |
A1 |
1433 |
1367 |
2.94 |
18.06 |
0.36 |
0.52 |
5 |
A1 |
1180 |
1126 |
0.34 |
28.88 |
0.18 |
0.30 |
6 |
A1 |
1110 |
1059 |
17.76 |
6.35 |
0.11 |
0.20 |
7 |
A1 |
1028 |
981 |
44.75 |
0.91 |
0.20 |
0.33 |
8 |
A1 |
896 |
855 |
14.02 |
0.95 |
0.72 |
0.83 |
9 |
A2 |
879 |
839 |
0.00 |
1.00 |
0.75 |
0.86 |
10 |
A2 |
746 |
712 |
0.00 |
0.01 |
0.75 |
0.86 |
11 |
A2 |
608 |
580 |
0.00 |
0.06 |
0.75 |
0.86 |
12 |
B1 |
858 |
819 |
0.01 |
0.27 |
0.75 |
0.86 |
13 |
B1 |
766 |
730 |
113.81 |
0.44 |
0.75 |
0.86 |
14 |
B1 |
629 |
600 |
23.87 |
1.24 |
0.75 |
0.86 |
15 |
B2 |
3306 |
3154 |
0.09 |
11.34 |
0.75 |
0.86 |
16 |
B2 |
3275 |
3124 |
1.90 |
91.48 |
0.75 |
0.86 |
17 |
B2 |
1615 |
1541 |
0.25 |
0.51 |
0.75 |
0.86 |
18 |
B2 |
1299 |
1239 |
0.27 |
0.74 |
0.75 |
0.86 |
19 |
B2 |
1228 |
1172 |
19.48 |
0.29 |
0.75 |
0.86 |
20 |
B2 |
1076 |
1026 |
3.54 |
4.86 |
0.75 |
0.86 |
21 |
B2 |
898 |
857 |
0.53 |
4.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15481.1 cm
-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 14768.9 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.118 |
|
|
|
2 |
C |
-0.068 |
|
|
|
3 |
C |
-0.068 |
|
|
|
4 |
C |
-0.132 |
|
|
|
5 |
C |
-0.132 |
|
|
|
6 |
H |
0.126 |
|
|
|
7 |
H |
0.126 |
|
|
|
8 |
H |
0.133 |
|
|
|
9 |
H |
0.133 |
|
|
|
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 |
-0.650 |
0.650 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.911 |
0.000 |
0.000 |
y |
0.000 |
-23.924 |
0.000 |
z |
0.000 |
0.000 |
-27.958 |
|
Traceless |
| x | y | z |
x |
-5.970 |
0.000 |
0.000 |
y |
0.000 |
6.011 |
0.000 |
z |
0.000 |
0.000 |
-0.041 |
|
Polar |
3z2-r2 | -0.081 |
x2-y2 | -7.987 |
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 |
4.200 |
0.000 |
0.000 |
y |
0.000 |
7.675 |
0.000 |
z |
0.000 |
0.000 |
7.284 |
<r2> (average value of r
2) Å
2
<r2> |
80.800 |
(<r2>)1/2 |
8.989 |