Vibrational Frequencies calculated at SVWN/6-311G*
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' |
3073 |
3044 |
11.62 |
|
|
|
2 |
A' |
2990 |
2961 |
13.42 |
|
|
|
3 |
A' |
2943 |
2914 |
20.49 |
|
|
|
4 |
A' |
2770 |
2744 |
158.36 |
|
|
|
5 |
A' |
1811 |
1794 |
146.98 |
|
|
|
6 |
A' |
1447 |
1433 |
15.13 |
|
|
|
7 |
A' |
1390 |
1376 |
13.80 |
|
|
|
8 |
A' |
1364 |
1351 |
32.57 |
|
|
|
9 |
A' |
1356 |
1343 |
2.18 |
|
|
|
10 |
A' |
1320 |
1308 |
26.63 |
|
|
|
11 |
A' |
1100 |
1090 |
9.22 |
|
|
|
12 |
A' |
979 |
970 |
3.11 |
|
|
|
13 |
A' |
874 |
865 |
25.15 |
|
|
|
14 |
A' |
670 |
663 |
3.46 |
|
|
|
15 |
A' |
254 |
252 |
9.90 |
|
|
|
16 |
A" |
3065 |
3036 |
11.32 |
|
|
|
17 |
A" |
2969 |
2940 |
4.17 |
|
|
|
18 |
A" |
1438 |
1424 |
14.72 |
|
|
|
19 |
A" |
1229 |
1217 |
0.06 |
|
|
|
20 |
A" |
1098 |
1088 |
0.88 |
|
|
|
21 |
A" |
871 |
862 |
3.31 |
|
|
|
22 |
A" |
635 |
629 |
7.32 |
|
|
|
23 |
A" |
240 |
238 |
0.32 |
|
|
|
24 |
A" |
133 |
132 |
1.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18009.9 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 17837.0 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.727 |
|
|
|
2 |
C |
-0.561 |
|
|
|
3 |
C |
0.062 |
|
|
|
4 |
O |
-0.240 |
|
|
|
5 |
H |
0.245 |
|
|
|
6 |
H |
0.257 |
|
|
|
7 |
H |
0.257 |
|
|
|
8 |
H |
0.265 |
|
|
|
9 |
H |
0.265 |
|
|
|
10 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.040 |
2.563 |
0.000 |
2.564 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.479 |
-1.500 |
0.000 |
y |
-1.500 |
-28.265 |
0.000 |
z |
0.000 |
0.000 |
-24.507 |
|
Traceless |
| x | y | z |
x |
1.907 |
-1.500 |
0.000 |
y |
-1.500 |
-3.772 |
0.000 |
z |
0.000 |
0.000 |
1.865 |
|
Polar |
3z2-r2 | 3.731 |
x2-y2 | 3.786 |
xy | -1.500 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.208 |
-0.051 |
0.000 |
y |
-0.051 |
6.194 |
0.000 |
z |
0.000 |
0.000 |
4.387 |
<r2> (average value of r
2) Å
2
<r2> |
83.171 |
(<r2>)1/2 |
9.120 |