Vibrational Frequencies calculated at B3LYPultrafine/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' |
3800 |
3674 |
16.06 |
|
|
|
2 |
A' |
3112 |
3009 |
63.98 |
|
|
|
3 |
A' |
3095 |
2992 |
20.68 |
|
|
|
4 |
A' |
3062 |
2960 |
16.63 |
|
|
|
5 |
A' |
3060 |
2958 |
30.96 |
|
|
|
6 |
A' |
3036 |
2935 |
16.51 |
|
|
|
7 |
A' |
1513 |
1462 |
6.11 |
|
|
|
8 |
A' |
1491 |
1441 |
5.02 |
|
|
|
9 |
A' |
1431 |
1384 |
61.46 |
|
|
|
10 |
A' |
1329 |
1285 |
1.65 |
|
|
|
11 |
A' |
1265 |
1223 |
21.90 |
|
|
|
12 |
A' |
1215 |
1175 |
0.54 |
|
|
|
13 |
A' |
1129 |
1092 |
133.65 |
|
|
|
14 |
A' |
1086 |
1050 |
35.12 |
|
|
|
15 |
A' |
973 |
941 |
12.36 |
|
|
|
16 |
A' |
900 |
870 |
0.37 |
|
|
|
17 |
A' |
753 |
728 |
3.83 |
|
|
|
18 |
A' |
611 |
590 |
3.26 |
|
|
|
19 |
A' |
453 |
438 |
4.07 |
|
|
|
20 |
A' |
173 |
167 |
1.47 |
|
|
|
21 |
A" |
3094 |
2991 |
39.70 |
|
|
|
22 |
A" |
3033 |
2932 |
41.43 |
|
|
|
23 |
A" |
1476 |
1427 |
2.31 |
|
|
|
24 |
A" |
1294 |
1251 |
0.21 |
|
|
|
25 |
A" |
1259 |
1217 |
0.19 |
|
|
|
26 |
A" |
1242 |
1201 |
0.36 |
|
|
|
27 |
A" |
1187 |
1148 |
0.07 |
|
|
|
28 |
A" |
1040 |
1005 |
7.36 |
|
|
|
29 |
A" |
938 |
906 |
6.90 |
|
|
|
30 |
A" |
910 |
880 |
0.03 |
|
|
|
31 |
A" |
789 |
762 |
0.42 |
|
|
|
32 |
A" |
393 |
380 |
33.50 |
|
|
|
33 |
A" |
285 |
276 |
72.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25212.4 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 24372.8 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 B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.108 |
|
|
|
2 |
C |
-0.194 |
|
|
|
3 |
C |
-0.194 |
|
|
|
4 |
C |
-0.177 |
|
|
|
5 |
O |
-0.350 |
|
|
|
6 |
H |
0.098 |
|
|
|
7 |
H |
0.091 |
|
|
|
8 |
H |
0.076 |
|
|
|
9 |
H |
0.091 |
|
|
|
10 |
H |
0.076 |
|
|
|
11 |
H |
0.090 |
|
|
|
12 |
H |
0.094 |
|
|
|
13 |
H |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.265 |
-1.522 |
0.000 |
1.545 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.126 |
1.227 |
0.030 |
y |
1.227 |
-36.690 |
-0.015 |
z |
0.030 |
-0.015 |
-32.588 |
|
Traceless |
| x | y | z |
x |
6.513 |
1.227 |
0.030 |
y |
1.227 |
-6.334 |
-0.015 |
z |
0.030 |
-0.015 |
-0.180 |
|
Polar |
3z2-r2 | -0.359 |
x2-y2 | 8.564 |
xy | 1.227 |
xz | 0.030 |
yz | -0.015 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.267 |
-0.450 |
0.004 |
y |
-0.450 |
7.576 |
-0.001 |
z |
0.004 |
-0.001 |
7.485 |
<r2> (average value of r
2) Å
2
<r2> |
116.058 |
(<r2>)1/2 |
10.773 |