Vibrational Frequencies calculated at BLYP/6-311G*
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 |
3129 |
3121 |
24.83 |
|
|
|
2 |
A |
3070 |
3063 |
16.65 |
|
|
|
3 |
A |
3058 |
3050 |
4.27 |
|
|
|
4 |
A |
3046 |
3039 |
19.54 |
|
|
|
5 |
A |
3014 |
3007 |
30.37 |
|
|
|
6 |
A |
2974 |
2967 |
9.08 |
|
|
|
7 |
A |
2926 |
2919 |
17.16 |
|
|
|
8 |
A |
1652 |
1648 |
6.74 |
|
|
|
9 |
A |
1459 |
1456 |
3.85 |
|
|
|
10 |
A |
1438 |
1435 |
6.10 |
|
|
|
11 |
A |
1425 |
1421 |
4.89 |
|
|
|
12 |
A |
1329 |
1326 |
2.89 |
|
|
|
13 |
A |
1312 |
1308 |
12.16 |
|
|
|
14 |
A |
1301 |
1298 |
34.93 |
|
|
|
15 |
A |
1222 |
1219 |
2.31 |
|
|
|
16 |
A |
1167 |
1164 |
2.38 |
|
|
|
17 |
A |
1093 |
1090 |
2.25 |
|
|
|
18 |
A |
1028 |
1025 |
6.48 |
|
|
|
19 |
A |
984 |
982 |
16.24 |
|
|
|
20 |
A |
955 |
952 |
6.30 |
|
|
|
21 |
A |
896 |
894 |
41.53 |
|
|
|
22 |
A |
879 |
876 |
6.68 |
|
|
|
23 |
A |
802 |
800 |
1.48 |
|
|
|
24 |
A |
614 |
612 |
47.28 |
|
|
|
25 |
A |
537 |
535 |
6.60 |
|
|
|
26 |
A |
478 |
477 |
6.50 |
|
|
|
27 |
A |
307 |
306 |
1.33 |
|
|
|
28 |
A |
235 |
234 |
0.80 |
|
|
|
29 |
A |
122 |
121 |
1.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21224.2 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 21171.2 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.194 |
|
|
|
2 |
C |
-0.117 |
|
|
|
3 |
H |
0.184 |
|
|
|
4 |
C |
-0.400 |
|
|
|
5 |
H |
0.225 |
|
|
|
6 |
C |
-0.425 |
|
|
|
7 |
H |
0.248 |
|
|
|
8 |
H |
0.250 |
|
|
|
9 |
C |
-0.449 |
|
|
|
10 |
H |
0.199 |
|
|
|
11 |
H |
0.205 |
|
|
|
12 |
Cl |
-0.116 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.541 |
1.538 |
-0.256 |
2.192 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.776 |
1.962 |
1.066 |
y |
1.962 |
-37.365 |
-0.933 |
z |
1.066 |
-0.933 |
-39.031 |
|
Traceless |
| x | y | z |
x |
-3.578 |
1.962 |
1.066 |
y |
1.962 |
3.038 |
-0.933 |
z |
1.066 |
-0.933 |
0.540 |
|
Polar |
3z2-r2 | 1.080 |
x2-y2 | -4.411 |
xy | 1.962 |
xz | 1.066 |
yz | -0.933 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
207.473 |
(<r2>)1/2 |
14.404 |