Vibrational Frequencies calculated at B3LYP/CEP-121G
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' |
3653 |
3560 |
20.01 |
|
|
|
2 |
A' |
3198 |
3117 |
6.03 |
|
|
|
3 |
A' |
3066 |
2988 |
23.67 |
|
|
|
4 |
A' |
2016 |
1964 |
25.34 |
|
|
|
5 |
A' |
1490 |
1452 |
21.26 |
|
|
|
6 |
A' |
1394 |
1359 |
49.86 |
|
|
|
7 |
A' |
1247 |
1216 |
1.06 |
|
|
|
8 |
A' |
1165 |
1135 |
120.20 |
|
|
|
9 |
A' |
947 |
923 |
106.85 |
|
|
|
10 |
A' |
941 |
917 |
99.55 |
|
|
|
11 |
A' |
603 |
587 |
25.69 |
|
|
|
12 |
A' |
228 |
222 |
0.73 |
|
|
|
13 |
A" |
3151 |
3071 |
18.64 |
|
|
|
14 |
A" |
1049 |
1022 |
0.56 |
|
|
|
15 |
A" |
901 |
878 |
40.21 |
|
|
|
16 |
A" |
617 |
602 |
0.09 |
|
|
|
17 |
A" |
410 |
399 |
167.30 |
|
|
|
18 |
A" |
294 |
287 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13184.4 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12848.2 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 B3LYP/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.176 |
|
|
|
2 |
C |
0.334 |
|
|
|
3 |
C |
-0.540 |
|
|
|
4 |
O |
-0.429 |
|
|
|
5 |
H |
0.171 |
|
|
|
6 |
H |
0.151 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
H |
0.339 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.203 |
1.308 |
0.000 |
1.777 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.183 |
1.327 |
0.000 |
y |
1.327 |
-25.803 |
0.000 |
z |
0.000 |
0.000 |
-24.807 |
|
Traceless |
| x | y | z |
x |
4.122 |
1.327 |
0.000 |
y |
1.327 |
-2.808 |
0.000 |
z |
0.000 |
0.000 |
-1.314 |
|
Polar |
3z2-r2 | -2.627 |
x2-y2 | 4.620 |
xy | 1.327 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.086 |
-2.337 |
0.000 |
y |
-2.337 |
9.208 |
0.000 |
z |
0.000 |
0.000 |
3.271 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |