Vibrational Frequencies calculated at BLYP/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' |
3131 |
3121 |
32.60 |
|
|
|
2 |
A' |
3054 |
3045 |
18.46 |
|
|
|
3 |
A' |
3050 |
3041 |
19.21 |
|
|
|
4 |
A' |
2999 |
2990 |
23.29 |
|
|
|
5 |
A' |
2945 |
2936 |
40.07 |
|
|
|
6 |
A' |
1471 |
1466 |
0.97 |
|
|
|
7 |
A' |
1466 |
1462 |
6.92 |
|
|
|
8 |
A' |
1385 |
1381 |
2.51 |
|
|
|
9 |
A' |
1361 |
1357 |
4.14 |
|
|
|
10 |
A' |
1196 |
1193 |
0.00 |
|
|
|
11 |
A' |
1176 |
1172 |
0.02 |
|
|
|
12 |
A' |
1015 |
1012 |
10.48 |
|
|
|
13 |
A' |
965 |
962 |
3.36 |
|
|
|
14 |
A' |
918 |
915 |
3.34 |
|
|
|
15 |
A' |
775 |
773 |
2.24 |
|
|
|
16 |
A' |
739 |
736 |
4.12 |
|
|
|
17 |
A' |
358 |
357 |
0.16 |
|
|
|
18 |
A" |
3115 |
3106 |
0.29 |
|
|
|
19 |
A" |
3047 |
3038 |
31.48 |
|
|
|
20 |
A" |
2992 |
2983 |
34.12 |
|
|
|
21 |
A" |
1459 |
1455 |
1.94 |
|
|
|
22 |
A" |
1440 |
1436 |
1.52 |
|
|
|
23 |
A" |
1168 |
1164 |
0.56 |
|
|
|
24 |
A" |
1111 |
1107 |
0.03 |
|
|
|
25 |
A" |
1080 |
1077 |
3.57 |
|
|
|
26 |
A" |
1039 |
1035 |
1.10 |
|
|
|
27 |
A" |
827 |
824 |
5.44 |
|
|
|
28 |
A" |
803 |
800 |
6.54 |
|
|
|
29 |
A" |
337 |
336 |
0.60 |
|
|
|
30 |
A" |
218 |
217 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23318.8 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 23248.8 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.008 |
|
|
|
2 |
C |
-0.275 |
|
|
|
3 |
H |
0.086 |
|
|
|
4 |
C |
-0.199 |
|
|
|
5 |
C |
-0.199 |
|
|
|
6 |
H |
0.088 |
|
|
|
7 |
H |
0.088 |
|
|
|
8 |
H |
0.083 |
|
|
|
9 |
H |
0.083 |
|
|
|
10 |
H |
0.079 |
|
|
|
11 |
H |
0.087 |
|
|
|
12 |
H |
0.087 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.043 |
0.121 |
0.000 |
0.128 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.997 |
0.233 |
0.000 |
y |
0.233 |
-27.863 |
0.000 |
z |
0.000 |
0.000 |
-27.619 |
|
Traceless |
| x | y | z |
x |
1.745 |
0.233 |
0.000 |
y |
0.233 |
-1.055 |
0.000 |
z |
0.000 |
0.000 |
-0.689 |
|
Polar |
3z2-r2 | -1.379 |
x2-y2 | 1.867 |
xy | 0.233 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.855 |
-0.560 |
0.000 |
y |
-0.560 |
7.640 |
0.000 |
z |
0.000 |
0.000 |
7.016 |
<r2> (average value of r
2) Å
2
<r2> |
84.903 |
(<r2>)1/2 |
9.214 |