Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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' |
3770 |
3629 |
80.86 |
|
|
|
2 |
A' |
3185 |
3066 |
4.72 |
|
|
|
3 |
A' |
3163 |
3045 |
2.76 |
|
|
|
4 |
A' |
3110 |
2993 |
12.86 |
|
|
|
5 |
A' |
3022 |
2909 |
12.97 |
|
|
|
6 |
A' |
1786 |
1719 |
443.44 |
|
|
|
7 |
A' |
1706 |
1642 |
24.89 |
|
|
|
8 |
A' |
1485 |
1429 |
18.02 |
|
|
|
9 |
A' |
1413 |
1360 |
7.20 |
|
|
|
10 |
A' |
1372 |
1321 |
77.35 |
|
|
|
11 |
A' |
1339 |
1289 |
5.01 |
|
|
|
12 |
A' |
1308 |
1259 |
5.93 |
|
|
|
13 |
A' |
1194 |
1149 |
208.47 |
|
|
|
14 |
A' |
1115 |
1074 |
49.44 |
|
|
|
15 |
A' |
971 |
935 |
20.91 |
|
|
|
16 |
A' |
878 |
845 |
23.51 |
|
|
|
17 |
A' |
631 |
607 |
50.31 |
|
|
|
18 |
A' |
503 |
484 |
2.78 |
|
|
|
19 |
A' |
385 |
371 |
3.18 |
|
|
|
20 |
A' |
194 |
187 |
1.19 |
|
|
|
21 |
A" |
3065 |
2950 |
10.61 |
|
|
|
22 |
A" |
1478 |
1422 |
8.18 |
|
|
|
23 |
A" |
1081 |
1040 |
2.51 |
|
|
|
24 |
A" |
1014 |
976 |
36.53 |
|
|
|
25 |
A" |
878 |
845 |
10.69 |
|
|
|
26 |
A" |
706 |
680 |
32.24 |
|
|
|
27 |
A" |
574 |
553 |
79.42 |
|
|
|
28 |
A" |
213 |
205 |
0.21 |
|
|
|
29 |
A" |
192 |
185 |
0.59 |
|
|
|
30 |
A" |
106 |
102 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20917.1 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 20134.8 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.333 |
|
|
|
2 |
C |
-0.201 |
|
|
|
3 |
C |
-0.050 |
|
|
|
4 |
C |
-0.201 |
|
|
|
5 |
O |
-0.275 |
|
|
|
6 |
O |
-0.319 |
|
|
|
7 |
H |
0.116 |
|
|
|
8 |
H |
0.123 |
|
|
|
9 |
H |
0.083 |
|
|
|
10 |
H |
0.096 |
|
|
|
11 |
H |
0.096 |
|
|
|
12 |
H |
0.201 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.852 |
-0.290 |
0.000 |
2.867 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.436 |
4.574 |
0.000 |
y |
4.574 |
-31.272 |
0.000 |
z |
0.000 |
0.000 |
-36.546 |
|
Traceless |
| x | y | z |
x |
-4.527 |
4.574 |
0.000 |
y |
4.574 |
6.219 |
0.000 |
z |
0.000 |
0.000 |
-1.693 |
|
Polar |
3z2-r2 | -3.385 |
x2-y2 | -7.164 |
xy | 4.574 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.099 |
1.020 |
0.000 |
y |
1.020 |
8.087 |
0.000 |
z |
0.000 |
0.000 |
5.476 |
<r2> (average value of r
2) Å
2
<r2> |
200.225 |
(<r2>)1/2 |
14.150 |