Vibrational Frequencies calculated at SVWN/6-31G**
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 |
3233 |
3181 |
0.01 |
213.84 |
0.11 |
0.20 |
2 |
A1 |
3209 |
3156 |
0.11 |
23.44 |
0.40 |
0.57 |
3 |
A1 |
1510 |
1485 |
17.83 |
30.50 |
0.25 |
0.41 |
4 |
A1 |
1417 |
1394 |
1.68 |
7.25 |
0.54 |
0.70 |
5 |
A1 |
1162 |
1143 |
2.98 |
26.98 |
0.16 |
0.28 |
6 |
A1 |
1106 |
1088 |
9.18 |
9.45 |
0.66 |
0.79 |
7 |
A1 |
1004 |
988 |
36.77 |
2.21 |
0.61 |
0.76 |
8 |
A1 |
869 |
855 |
11.65 |
0.14 |
0.41 |
0.58 |
9 |
A2 |
845 |
832 |
0.00 |
0.96 |
0.75 |
0.86 |
10 |
A2 |
699 |
688 |
0.00 |
2.92 |
0.75 |
0.86 |
11 |
A2 |
606 |
596 |
0.00 |
0.05 |
0.75 |
0.86 |
12 |
B1 |
796 |
783 |
0.81 |
0.68 |
0.75 |
0.86 |
13 |
B1 |
727 |
715 |
84.72 |
1.14 |
0.75 |
0.86 |
14 |
B1 |
629 |
619 |
19.64 |
2.04 |
0.75 |
0.86 |
15 |
B2 |
3226 |
3174 |
0.02 |
10.26 |
0.75 |
0.86 |
16 |
B2 |
3199 |
3147 |
1.13 |
106.53 |
0.75 |
0.86 |
17 |
B2 |
1589 |
1563 |
0.66 |
0.10 |
0.75 |
0.86 |
18 |
B2 |
1257 |
1237 |
9.92 |
0.02 |
0.75 |
0.86 |
19 |
B2 |
1229 |
1209 |
4.76 |
1.67 |
0.75 |
0.86 |
20 |
B2 |
1043 |
1026 |
6.84 |
5.22 |
0.75 |
0.86 |
21 |
B2 |
866 |
852 |
0.05 |
3.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15110.5 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 14864.2 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 SVWN/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.333 |
|
|
|
2 |
C |
0.058 |
|
|
|
3 |
C |
0.058 |
|
|
|
4 |
C |
-0.157 |
|
|
|
5 |
C |
-0.157 |
|
|
|
6 |
H |
0.140 |
|
|
|
7 |
H |
0.140 |
|
|
|
8 |
H |
0.125 |
|
|
|
9 |
H |
0.125 |
|
|
|
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 |
-0.523 |
0.523 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.099 |
0.000 |
0.000 |
y |
0.000 |
-23.658 |
0.000 |
z |
0.000 |
0.000 |
-27.339 |
|
Traceless |
| x | y | z |
x |
-5.601 |
0.000 |
0.000 |
y |
0.000 |
5.561 |
0.000 |
z |
0.000 |
0.000 |
0.040 |
|
Polar |
3z2-r2 | 0.080 |
x2-y2 | -7.441 |
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 |
2.626 |
0.000 |
0.000 |
y |
0.000 |
7.456 |
0.000 |
z |
0.000 |
0.000 |
6.765 |
<r2> (average value of r
2) Å
2
<r2> |
80.747 |
(<r2>)1/2 |
8.986 |