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' |
3743 |
3618 |
56.37 |
|
|
|
2 |
A' |
3110 |
3006 |
21.46 |
|
|
|
3 |
A' |
3047 |
2945 |
20.21 |
|
|
|
4 |
A' |
3038 |
2936 |
11.28 |
|
|
|
5 |
A' |
1818 |
1757 |
273.14 |
|
|
|
6 |
A' |
1504 |
1454 |
9.89 |
|
|
|
7 |
A' |
1463 |
1415 |
15.37 |
|
|
|
8 |
A' |
1424 |
1377 |
4.02 |
|
|
|
9 |
A' |
1406 |
1359 |
45.70 |
|
|
|
10 |
A' |
1309 |
1265 |
2.83 |
|
|
|
11 |
A' |
1163 |
1125 |
229.92 |
|
|
|
12 |
A' |
1082 |
1046 |
83.18 |
|
|
|
13 |
A' |
1012 |
978 |
0.80 |
|
|
|
14 |
A' |
814 |
787 |
10.58 |
|
|
|
15 |
A' |
614 |
594 |
17.87 |
|
|
|
16 |
A' |
467 |
451 |
19.16 |
|
|
|
17 |
A' |
251 |
243 |
2.79 |
|
|
|
18 |
A" |
3115 |
3012 |
22.09 |
|
|
|
19 |
A" |
3061 |
2959 |
3.67 |
|
|
|
20 |
A" |
1496 |
1446 |
6.95 |
|
|
|
21 |
A" |
1287 |
1244 |
0.09 |
|
|
|
22 |
A" |
1114 |
1077 |
0.42 |
|
|
|
23 |
A" |
817 |
790 |
15.89 |
|
|
|
24 |
A" |
657 |
635 |
81.21 |
|
|
|
25 |
A" |
522 |
505 |
24.55 |
|
|
|
26 |
A" |
205 |
198 |
0.01 |
|
|
|
27 |
A" |
52 |
51 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19794.6 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 19135.4 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 B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.293 |
|
|
|
2 |
C |
-0.198 |
|
|
|
3 |
C |
-0.282 |
|
|
|
4 |
O |
-0.264 |
|
|
|
5 |
O |
-0.301 |
|
|
|
6 |
H |
0.117 |
|
|
|
7 |
H |
0.117 |
|
|
|
8 |
H |
0.097 |
|
|
|
9 |
H |
0.104 |
|
|
|
10 |
H |
0.104 |
|
|
|
11 |
H |
0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.540 |
-0.362 |
0.000 |
1.582 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.929 |
-0.620 |
0.000 |
y |
-0.620 |
-25.671 |
0.000 |
z |
0.000 |
0.000 |
-29.586 |
|
Traceless |
| x | y | z |
x |
-7.300 |
-0.620 |
0.000 |
y |
-0.620 |
6.586 |
0.000 |
z |
0.000 |
0.000 |
0.714 |
|
Polar |
3z2-r2 | 1.428 |
x2-y2 | -9.257 |
xy | -0.620 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.602 |
-0.187 |
0.000 |
y |
-0.187 |
7.378 |
0.000 |
z |
0.000 |
0.000 |
4.931 |
<r2> (average value of r
2) Å
2
<r2> |
124.237 |
(<r2>)1/2 |
11.146 |