Vibrational Frequencies calculated at HF/LANL2DZ
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' |
4038 |
3634 |
119.57 |
|
|
|
2 |
A' |
3415 |
3073 |
8.24 |
|
|
|
3 |
A' |
3395 |
3055 |
4.09 |
|
|
|
4 |
A' |
3308 |
2977 |
29.10 |
|
|
|
5 |
A' |
3200 |
2880 |
31.84 |
|
|
|
6 |
A' |
1899 |
1709 |
582.17 |
|
|
|
7 |
A' |
1822 |
1639 |
117.36 |
|
|
|
8 |
A' |
1636 |
1472 |
18.90 |
|
|
|
9 |
A' |
1576 |
1418 |
10.01 |
|
|
|
10 |
A' |
1486 |
1337 |
115.36 |
|
|
|
11 |
A' |
1454 |
1308 |
12.72 |
|
|
|
12 |
A' |
1436 |
1292 |
3.89 |
|
|
|
13 |
A' |
1279 |
1151 |
167.64 |
|
|
|
14 |
A' |
1209 |
1088 |
94.82 |
|
|
|
15 |
A' |
1052 |
947 |
17.02 |
|
|
|
16 |
A' |
944 |
850 |
24.97 |
|
|
|
17 |
A' |
660 |
594 |
66.51 |
|
|
|
18 |
A' |
538 |
484 |
12.16 |
|
|
|
19 |
A' |
410 |
369 |
6.58 |
|
|
|
20 |
A' |
207 |
186 |
1.12 |
|
|
|
21 |
A" |
3270 |
2943 |
32.63 |
|
|
|
22 |
A" |
1631 |
1468 |
13.93 |
|
|
|
23 |
A" |
1220 |
1098 |
1.62 |
|
|
|
24 |
A" |
1111 |
1000 |
61.01 |
|
|
|
25 |
A" |
969 |
872 |
30.87 |
|
|
|
26 |
A" |
761 |
685 |
73.99 |
|
|
|
27 |
A" |
600 |
540 |
177.92 |
|
|
|
28 |
A" |
220 |
198 |
0.67 |
|
|
|
29 |
A" |
205 |
185 |
0.28 |
|
|
|
30 |
A" |
123 |
111 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22536.2 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 20280.4 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 HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.491 |
|
|
|
2 |
C |
-0.324 |
|
|
|
3 |
C |
-0.019 |
|
|
|
4 |
C |
-0.595 |
|
|
|
5 |
O |
-0.628 |
|
|
|
6 |
O |
-0.427 |
|
|
|
7 |
H |
0.243 |
|
|
|
8 |
H |
0.232 |
|
|
|
9 |
H |
0.191 |
|
|
|
10 |
H |
0.197 |
|
|
|
11 |
H |
0.197 |
|
|
|
12 |
H |
0.442 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.443 |
-0.483 |
0.000 |
3.477 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.332 |
5.653 |
0.000 |
y |
5.653 |
-30.998 |
0.000 |
z |
0.000 |
0.000 |
-37.178 |
|
Traceless |
| x | y | z |
x |
-6.244 |
5.653 |
0.000 |
y |
5.653 |
7.757 |
0.000 |
z |
0.000 |
0.000 |
-1.513 |
|
Polar |
3z2-r2 | -3.026 |
x2-y2 | -9.334 |
xy | 5.653 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.704 |
0.200 |
0.000 |
y |
0.200 |
6.082 |
0.000 |
z |
0.000 |
0.000 |
3.806 |
<r2> (average value of r
2) Å
2
<r2> |
201.261 |
(<r2>)1/2 |
14.187 |