Vibrational Frequencies calculated at B3LYPultrafine/daug-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' |
3825 |
3825 |
28.61 |
111.68 |
0.21 |
0.35 |
2 |
A' |
3099 |
3099 |
27.32 |
56.73 |
0.74 |
0.85 |
3 |
A' |
3034 |
3034 |
15.76 |
180.44 |
0.00 |
0.01 |
4 |
A' |
2979 |
2979 |
66.13 |
148.14 |
0.07 |
0.12 |
5 |
A' |
1526 |
1526 |
1.59 |
2.50 |
0.70 |
0.82 |
6 |
A' |
1500 |
1500 |
2.92 |
6.94 |
0.75 |
0.86 |
7 |
A' |
1446 |
1446 |
12.07 |
1.02 |
0.51 |
0.68 |
8 |
A' |
1405 |
1405 |
1.50 |
0.07 |
0.32 |
0.48 |
9 |
A' |
1265 |
1265 |
65.05 |
0.89 |
0.69 |
0.82 |
10 |
A' |
1098 |
1098 |
25.32 |
6.10 |
0.42 |
0.59 |
11 |
A' |
1028 |
1028 |
66.65 |
4.83 |
0.16 |
0.28 |
12 |
A' |
895 |
895 |
13.52 |
5.98 |
0.19 |
0.31 |
13 |
A' |
417 |
417 |
10.87 |
0.35 |
0.59 |
0.74 |
14 |
A" |
3102 |
3102 |
31.08 |
40.32 |
0.75 |
0.86 |
15 |
A" |
3002 |
3002 |
44.97 |
100.54 |
0.75 |
0.86 |
16 |
A" |
1483 |
1483 |
5.99 |
4.51 |
0.75 |
0.86 |
17 |
A" |
1299 |
1299 |
0.00 |
3.56 |
0.75 |
0.86 |
18 |
A" |
1178 |
1178 |
2.96 |
0.49 |
0.75 |
0.86 |
19 |
A" |
820 |
820 |
0.22 |
0.16 |
0.75 |
0.86 |
20 |
A" |
277 |
277 |
74.19 |
1.12 |
0.75 |
0.86 |
21 |
A" |
232 |
232 |
40.76 |
0.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17455.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17455.1 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 B3LYPultrafine/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.904 |
|
|
|
2 |
C |
0.208 |
|
|
|
3 |
O |
-0.794 |
|
|
|
4 |
H |
0.147 |
|
|
|
5 |
H |
0.185 |
|
|
|
6 |
H |
0.240 |
|
|
|
7 |
H |
0.240 |
|
|
|
8 |
H |
0.339 |
|
|
|
9 |
H |
0.339 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.148 |
1.571 |
0.000 |
1.578 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.120 |
-2.397 |
0.000 |
y |
-2.397 |
-20.357 |
0.000 |
z |
0.000 |
0.000 |
-20.446 |
|
Traceless |
| x | y | z |
x |
2.281 |
-2.397 |
0.000 |
y |
-2.397 |
-1.074 |
0.000 |
z |
0.000 |
0.000 |
-1.207 |
|
Polar |
3z2-r2 | -2.414 |
x2-y2 | 2.237 |
xy | -2.397 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.565 |
-0.131 |
0.000 |
y |
-0.131 |
4.984 |
0.000 |
z |
0.000 |
0.000 |
4.613 |
<r2> (average value of r
2) Å
2
<r2> |
54.574 |
(<r2>)1/2 |
7.387 |