Vibrational Frequencies calculated at BLYP/3-21G
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' |
3170 |
3152 |
25.70 |
|
|
|
2 |
A' |
3090 |
3073 |
14.94 |
|
|
|
3 |
A' |
3080 |
3063 |
12.39 |
|
|
|
4 |
A' |
3019 |
3003 |
21.60 |
|
|
|
5 |
A' |
2961 |
2945 |
33.06 |
|
|
|
6 |
A' |
1532 |
1524 |
6.65 |
|
|
|
7 |
A' |
1495 |
1487 |
2.46 |
|
|
|
8 |
A' |
1430 |
1422 |
2.98 |
|
|
|
9 |
A' |
1366 |
1359 |
2.45 |
|
|
|
10 |
A' |
1206 |
1200 |
0.31 |
|
|
|
11 |
A' |
1158 |
1152 |
0.04 |
|
|
|
12 |
A' |
1032 |
1026 |
23.30 |
|
|
|
13 |
A' |
970 |
965 |
0.09 |
|
|
|
14 |
A' |
914 |
909 |
4.90 |
|
|
|
15 |
A' |
780 |
776 |
1.05 |
|
|
|
16 |
A' |
726 |
722 |
5.53 |
|
|
|
17 |
A' |
357 |
355 |
0.19 |
|
|
|
18 |
A" |
3152 |
3135 |
0.18 |
|
|
|
19 |
A" |
3075 |
3058 |
20.94 |
|
|
|
20 |
A" |
3011 |
2995 |
32.14 |
|
|
|
21 |
A" |
1526 |
1517 |
2.08 |
|
|
|
22 |
A" |
1481 |
1473 |
2.96 |
|
|
|
23 |
A" |
1178 |
1172 |
0.76 |
|
|
|
24 |
A" |
1130 |
1124 |
1.46 |
|
|
|
25 |
A" |
1100 |
1094 |
5.59 |
|
|
|
26 |
A" |
1056 |
1050 |
2.77 |
|
|
|
27 |
A" |
822 |
817 |
1.48 |
|
|
|
28 |
A" |
795 |
791 |
10.77 |
|
|
|
29 |
A" |
337 |
335 |
1.16 |
|
|
|
30 |
A" |
222 |
220 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23586.0 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 23456.3 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 BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.214 |
|
|
|
2 |
C |
-0.512 |
|
|
|
3 |
H |
0.175 |
|
|
|
4 |
C |
-0.350 |
|
|
|
5 |
C |
-0.350 |
|
|
|
6 |
H |
0.181 |
|
|
|
7 |
H |
0.181 |
|
|
|
8 |
H |
0.181 |
|
|
|
9 |
H |
0.181 |
|
|
|
10 |
H |
0.171 |
|
|
|
11 |
H |
0.177 |
|
|
|
12 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.002 |
0.105 |
0.000 |
0.105 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.242 |
0.125 |
0.000 |
y |
0.125 |
-27.182 |
0.000 |
z |
0.000 |
0.000 |
-27.042 |
|
Traceless |
| x | y | z |
x |
1.869 |
0.125 |
0.000 |
y |
0.125 |
-1.040 |
0.000 |
z |
0.000 |
0.000 |
-0.830 |
|
Polar |
3z2-r2 | -1.660 |
x2-y2 | 1.939 |
xy | 0.125 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.618 |
-0.423 |
0.000 |
y |
-0.423 |
6.020 |
0.000 |
z |
0.000 |
0.000 |
5.637 |
<r2> (average value of r
2) Å
2
<r2> |
85.194 |
(<r2>)1/2 |
9.230 |