Vibrational Frequencies calculated at B3LYP/6-31+G**
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' |
3482 |
3357 |
77.31 |
|
|
|
2 |
A' |
3255 |
3139 |
8.06 |
|
|
|
3 |
A' |
3163 |
3050 |
3.61 |
|
|
|
4 |
A' |
3130 |
3018 |
17.75 |
|
|
|
5 |
A' |
3040 |
2931 |
21.26 |
|
|
|
6 |
A' |
2201 |
2122 |
3.06 |
|
|
|
7 |
A' |
1678 |
1618 |
18.59 |
|
|
|
8 |
A' |
1499 |
1445 |
12.86 |
|
|
|
9 |
A' |
1441 |
1389 |
0.12 |
|
|
|
10 |
A' |
1415 |
1364 |
4.01 |
|
|
|
11 |
A' |
1287 |
1241 |
14.12 |
|
|
|
12 |
A' |
1032 |
995 |
2.83 |
|
|
|
13 |
A' |
968 |
933 |
0.49 |
|
|
|
14 |
A' |
777 |
749 |
1.34 |
|
|
|
15 |
A' |
646 |
623 |
58.65 |
|
|
|
16 |
A' |
568 |
548 |
7.25 |
|
|
|
17 |
A' |
398 |
384 |
0.09 |
|
|
|
18 |
A' |
189 |
182 |
1.80 |
|
|
|
19 |
A" |
3099 |
2988 |
13.22 |
|
|
|
20 |
A" |
1481 |
1428 |
8.87 |
|
|
|
21 |
A" |
1071 |
1032 |
0.07 |
|
|
|
22 |
A" |
930 |
897 |
48.28 |
|
|
|
23 |
A" |
742 |
716 |
0.02 |
|
|
|
24 |
A" |
619 |
597 |
61.15 |
|
|
|
25 |
A" |
557 |
537 |
3.64 |
|
|
|
26 |
A" |
281 |
271 |
9.83 |
|
|
|
27 |
A" |
177 |
170 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19562.6 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 18862.3 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.569 |
|
|
-0.307 |
2 |
H |
0.149 |
|
|
0.093 |
3 |
H |
0.167 |
|
|
0.099 |
4 |
H |
0.167 |
|
|
0.099 |
5 |
C |
-0.470 |
|
|
-0.421 |
6 |
H |
0.206 |
|
|
0.291 |
7 |
C |
0.220 |
|
|
-0.006 |
8 |
C |
0.151 |
|
|
0.306 |
9 |
C |
-0.303 |
|
|
-0.576 |
10 |
H |
0.146 |
|
|
0.212 |
11 |
H |
0.136 |
|
|
0.208 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.391 |
0.362 |
0.000 |
0.532 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.376 |
0.338 |
0.000 |
0.506 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.008 |
-1.002 |
0.000 |
y |
-1.002 |
-25.758 |
0.000 |
z |
0.000 |
0.000 |
-33.546 |
|
Traceless |
| x | y | z |
x |
-0.356 |
-1.002 |
0.000 |
y |
-1.002 |
6.019 |
0.000 |
z |
0.000 |
0.000 |
-5.663 |
|
Polar |
3z2-r2 | -11.326 |
x2-y2 | -4.251 |
xy | -1.002 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.185 |
0.414 |
0.000 |
y |
0.414 |
12.827 |
0.000 |
z |
0.000 |
0.000 |
5.573 |
<r2> (average value of r
2) Å
2
<r2> |
127.279 |
(<r2>)1/2 |
11.282 |