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' |
3400 |
3390 |
68.89 |
|
|
|
2 |
A' |
3078 |
3068 |
27.79 |
|
|
|
3 |
A' |
3056 |
3047 |
0.93 |
|
|
|
4 |
A' |
3036 |
3027 |
4.46 |
|
|
|
5 |
A' |
2943 |
2934 |
22.55 |
|
|
|
6 |
A' |
2122 |
2115 |
4.58 |
|
|
|
7 |
A' |
1613 |
1608 |
5.38 |
|
|
|
8 |
A' |
1446 |
1442 |
10.14 |
|
|
|
9 |
A' |
1395 |
1391 |
6.19 |
|
|
|
10 |
A' |
1368 |
1364 |
5.52 |
|
|
|
11 |
A' |
1240 |
1236 |
0.11 |
|
|
|
12 |
A' |
1091 |
1088 |
0.20 |
|
|
|
13 |
A' |
949 |
946 |
19.09 |
|
|
|
14 |
A' |
873 |
870 |
3.87 |
|
|
|
15 |
A' |
648 |
646 |
5.65 |
|
|
|
16 |
A' |
621 |
620 |
39.31 |
|
|
|
17 |
A' |
361 |
360 |
6.06 |
|
|
|
18 |
A' |
152 |
152 |
0.29 |
|
|
|
19 |
A" |
2973 |
2964 |
17.84 |
|
|
|
20 |
A" |
1447 |
1443 |
5.59 |
|
|
|
21 |
A" |
1032 |
1029 |
0.82 |
|
|
|
22 |
A" |
952 |
949 |
0.64 |
|
|
|
23 |
A" |
725 |
723 |
20.21 |
|
|
|
24 |
A" |
571 |
569 |
56.60 |
|
|
|
25 |
A" |
487 |
485 |
5.78 |
|
|
|
26 |
A" |
268 |
267 |
1.45 |
|
|
|
27 |
A" |
129 |
128 |
0.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18987.5 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 18930.5 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 |
H |
0.116 |
|
|
|
2 |
C |
-0.268 |
|
|
|
3 |
C |
0.101 |
|
|
|
4 |
H |
0.105 |
|
|
|
5 |
C |
-0.110 |
|
|
|
6 |
H |
0.098 |
|
|
|
7 |
C |
-0.076 |
|
|
|
8 |
H |
0.101 |
|
|
|
9 |
H |
0.096 |
|
|
|
10 |
H |
0.096 |
|
|
|
11 |
C |
-0.261 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.809 |
-0.186 |
0.000 |
0.830 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.591 |
-1.810 |
0.000 |
y |
-1.810 |
-29.275 |
0.000 |
z |
0.000 |
0.000 |
-33.124 |
|
Traceless |
| x | y | z |
x |
4.609 |
-1.810 |
0.000 |
y |
-1.810 |
0.583 |
0.000 |
z |
0.000 |
0.000 |
-5.191 |
|
Polar |
3z2-r2 | -10.382 |
x2-y2 | 2.684 |
xy | -1.810 |
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> |
135.616 |
(<r2>)1/2 |
11.645 |