Vibrational Frequencies calculated at B1B95/6-311+G(3df,2p)
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 |
3159 |
3159 |
5.73 |
|
|
|
2 |
A |
3145 |
3145 |
20.14 |
|
|
|
3 |
A |
3135 |
3135 |
16.33 |
|
|
|
4 |
A |
3084 |
3084 |
19.09 |
|
|
|
5 |
A |
3073 |
3073 |
4.31 |
|
|
|
6 |
A |
3058 |
3058 |
38.02 |
|
|
|
7 |
A |
1894 |
1894 |
451.63 |
|
|
|
8 |
A |
1528 |
1528 |
1.74 |
|
|
|
9 |
A |
1498 |
1498 |
7.56 |
|
|
|
10 |
A |
1462 |
1462 |
9.32 |
|
|
|
11 |
A |
1403 |
1403 |
25.05 |
|
|
|
12 |
A |
1346 |
1346 |
2.63 |
|
|
|
13 |
A |
1309 |
1309 |
12.17 |
|
|
|
14 |
A |
1269 |
1269 |
11.42 |
|
|
|
15 |
A |
1225 |
1225 |
29.35 |
|
|
|
16 |
A |
1201 |
1201 |
2.85 |
|
|
|
17 |
A |
1193 |
1193 |
192.15 |
|
|
|
18 |
A |
1100 |
1100 |
54.46 |
|
|
|
19 |
A |
1089 |
1089 |
36.72 |
|
|
|
20 |
A |
1023 |
1023 |
13.31 |
|
|
|
21 |
A |
954 |
954 |
3.08 |
|
|
|
22 |
A |
900 |
900 |
13.17 |
|
|
|
23 |
A |
886 |
886 |
9.22 |
|
|
|
24 |
A |
817 |
817 |
3.79 |
|
|
|
25 |
A |
689 |
689 |
5.19 |
|
|
|
26 |
A |
638 |
638 |
4.27 |
|
|
|
27 |
A |
529 |
529 |
3.14 |
|
|
|
28 |
A |
495 |
495 |
3.54 |
|
|
|
29 |
A |
210 |
210 |
1.94 |
|
|
|
30 |
A |
149 |
149 |
1.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21729.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21729.5 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 B1B95/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.114 |
|
|
|
2 |
C |
-0.481 |
|
|
|
3 |
C |
-0.288 |
|
|
|
4 |
C |
0.038 |
|
|
|
5 |
O |
-0.658 |
|
|
|
6 |
O |
-0.760 |
|
|
|
7 |
H |
0.173 |
|
|
|
8 |
H |
0.198 |
|
|
|
9 |
H |
0.181 |
|
|
|
10 |
H |
0.159 |
|
|
|
11 |
H |
0.160 |
|
|
|
12 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.449 |
1.508 |
0.417 |
4.716 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.779 |
1.714 |
0.300 |
y |
1.714 |
-35.097 |
-0.117 |
z |
0.300 |
-0.117 |
-33.469 |
|
Traceless |
| x | y | z |
x |
-6.496 |
1.714 |
0.300 |
y |
1.714 |
2.027 |
-0.117 |
z |
0.300 |
-0.117 |
4.469 |
|
Polar |
3z2-r2 | 8.938 |
x2-y2 | -5.682 |
xy | 1.714 |
xz | 0.300 |
yz | -0.117 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.129 |
0.306 |
-0.077 |
y |
0.306 |
7.594 |
0.024 |
z |
-0.077 |
0.024 |
6.202 |
<r2> (average value of r
2) Å
2
<r2> |
138.138 |
(<r2>)1/2 |
11.753 |