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' |
3070 |
3062 |
16.47 |
|
|
|
2 |
A' |
3038 |
3031 |
38.30 |
|
|
|
3 |
A' |
3021 |
3013 |
0.21 |
|
|
|
4 |
A' |
2943 |
2936 |
17.18 |
|
|
|
5 |
A' |
2745 |
2738 |
148.44 |
|
|
|
6 |
A' |
1692 |
1688 |
251.40 |
|
|
|
7 |
A' |
1641 |
1637 |
51.87 |
|
|
|
8 |
A' |
1466 |
1462 |
21.64 |
|
|
|
9 |
A' |
1389 |
1385 |
6.67 |
|
|
|
10 |
A' |
1385 |
1381 |
1.82 |
|
|
|
11 |
A' |
1302 |
1298 |
3.80 |
|
|
|
12 |
A' |
1253 |
1250 |
0.11 |
|
|
|
13 |
A' |
1132 |
1129 |
51.42 |
|
|
|
14 |
A' |
1057 |
1054 |
23.45 |
|
|
|
15 |
A' |
923 |
921 |
28.80 |
|
|
|
16 |
A' |
530 |
528 |
8.29 |
|
|
|
17 |
A' |
449 |
447 |
2.14 |
|
|
|
18 |
A' |
205 |
204 |
5.59 |
|
|
|
19 |
A" |
2977 |
2970 |
18.90 |
|
|
|
20 |
A" |
1459 |
1455 |
10.06 |
|
|
|
21 |
A" |
1042 |
1039 |
0.44 |
|
|
|
22 |
A" |
994 |
992 |
12.37 |
|
|
|
23 |
A" |
971 |
968 |
25.50 |
|
|
|
24 |
A" |
770 |
768 |
0.07 |
|
|
|
25 |
A" |
292 |
291 |
6.86 |
|
|
|
26 |
A" |
195 |
194 |
0.33 |
|
|
|
27 |
A" |
126 |
126 |
0.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19031.3 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 18983.7 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 |
C |
-0.622 |
|
|
|
2 |
C |
-0.134 |
|
|
|
3 |
C |
-0.200 |
|
|
|
4 |
C |
0.071 |
|
|
|
5 |
O |
-0.271 |
|
|
|
6 |
H |
0.127 |
|
|
|
7 |
H |
0.186 |
|
|
|
8 |
H |
0.188 |
|
|
|
9 |
H |
0.215 |
|
|
|
10 |
H |
0.220 |
|
|
|
11 |
H |
0.220 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.370 |
-1.875 |
0.000 |
3.857 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.866 |
3.219 |
0.000 |
y |
3.219 |
-30.301 |
0.000 |
z |
0.000 |
0.000 |
-31.369 |
|
Traceless |
| x | y | z |
x |
-4.031 |
3.219 |
0.000 |
y |
3.219 |
2.817 |
0.000 |
z |
0.000 |
0.000 |
1.215 |
|
Polar |
3z2-r2 | 2.429 |
x2-y2 | -4.565 |
xy | 3.219 |
xz | 0.000 |
yz | 0.000 |
|
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> |
163.615 |
(<r2>)1/2 |
12.791 |