Vibrational Frequencies calculated at B3LYP/SDD
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' |
3648 |
3507 |
31.89 |
|
|
|
2 |
A' |
3150 |
3028 |
32.98 |
|
|
|
3 |
A' |
3064 |
2946 |
5.61 |
|
|
|
4 |
A' |
3059 |
2940 |
31.97 |
|
|
|
5 |
A' |
1722 |
1655 |
238.36 |
|
|
|
6 |
A' |
1525 |
1466 |
14.12 |
|
|
|
7 |
A' |
1491 |
1433 |
31.63 |
|
|
|
8 |
A' |
1448 |
1392 |
15.50 |
|
|
|
9 |
A' |
1406 |
1351 |
48.20 |
|
|
|
10 |
A' |
1290 |
1240 |
7.90 |
|
|
|
11 |
A' |
1136 |
1092 |
99.49 |
|
|
|
12 |
A' |
1070 |
1028 |
200.72 |
|
|
|
13 |
A' |
1033 |
993 |
29.25 |
|
|
|
14 |
A' |
807 |
776 |
3.85 |
|
|
|
15 |
A' |
591 |
568 |
15.07 |
|
|
|
16 |
A' |
454 |
436 |
28.96 |
|
|
|
17 |
A' |
246 |
237 |
2.79 |
|
|
|
18 |
A" |
3157 |
3035 |
39.59 |
|
|
|
19 |
A" |
3107 |
2987 |
4.59 |
|
|
|
20 |
A" |
1517 |
1458 |
11.68 |
|
|
|
21 |
A" |
1283 |
1233 |
0.08 |
|
|
|
22 |
A" |
1130 |
1086 |
0.04 |
|
|
|
23 |
A" |
820 |
789 |
21.87 |
|
|
|
24 |
A" |
645 |
620 |
149.96 |
|
|
|
25 |
A" |
515 |
495 |
32.59 |
|
|
|
26 |
A" |
192 |
184 |
0.02 |
|
|
|
27 |
A" |
16 |
16 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19759.3 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 18994.6 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 B3LYP/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.255 |
|
|
|
2 |
C |
-0.400 |
|
|
|
3 |
C |
-0.604 |
|
|
|
4 |
O |
-0.452 |
|
|
|
5 |
O |
-0.268 |
|
|
|
6 |
H |
0.230 |
|
|
|
7 |
H |
0.230 |
|
|
|
8 |
H |
0.198 |
|
|
|
9 |
H |
0.214 |
|
|
|
10 |
H |
0.214 |
|
|
|
11 |
H |
0.383 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.560 |
-0.514 |
0.000 |
1.642 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.060 |
-0.764 |
0.000 |
y |
-0.764 |
-24.540 |
0.000 |
z |
0.000 |
0.000 |
-29.420 |
|
Traceless |
| x | y | z |
x |
-9.080 |
-0.764 |
0.000 |
y |
-0.764 |
8.200 |
0.000 |
z |
0.000 |
0.000 |
0.880 |
|
Polar |
3z2-r2 | 1.761 |
x2-y2 | -11.520 |
xy | -0.764 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.991 |
-0.124 |
0.000 |
y |
-0.124 |
6.321 |
0.000 |
z |
0.000 |
0.000 |
4.045 |
<r2> (average value of r
2) Å
2
<r2> |
127.350 |
(<r2>)1/2 |
11.285 |