Vibrational Frequencies calculated at PBE1PBE/6-31G**
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' |
3167 |
3019 |
23.31 |
|
|
|
2 |
A' |
3163 |
3015 |
30.48 |
|
|
|
3 |
A' |
3084 |
2939 |
15.03 |
|
|
|
4 |
A' |
3007 |
2866 |
80.44 |
|
|
|
5 |
A' |
2987 |
2847 |
38.50 |
|
|
|
6 |
A' |
1563 |
1490 |
1.25 |
|
|
|
7 |
A' |
1536 |
1464 |
5.27 |
|
|
|
8 |
A' |
1528 |
1456 |
6.59 |
|
|
|
9 |
A' |
1504 |
1433 |
0.07 |
|
|
|
10 |
A' |
1453 |
1385 |
42.25 |
|
|
|
11 |
A' |
1414 |
1348 |
4.27 |
|
|
|
12 |
A' |
1263 |
1204 |
77.75 |
|
|
|
13 |
A' |
1210 |
1154 |
108.47 |
|
|
|
14 |
A' |
1136 |
1083 |
6.02 |
|
|
|
15 |
A' |
1068 |
1018 |
17.73 |
|
|
|
16 |
A' |
894 |
852 |
8.60 |
|
|
|
17 |
A' |
473 |
451 |
0.61 |
|
|
|
18 |
A' |
291 |
277 |
2.92 |
|
|
|
19 |
A" |
3170 |
3022 |
24.31 |
|
|
|
20 |
A" |
3054 |
2911 |
63.28 |
|
|
|
21 |
A" |
3018 |
2876 |
77.09 |
|
|
|
22 |
A" |
1514 |
1443 |
7.91 |
|
|
|
23 |
A" |
1511 |
1440 |
4.22 |
|
|
|
24 |
A" |
1316 |
1254 |
1.45 |
|
|
|
25 |
A" |
1217 |
1160 |
9.77 |
|
|
|
26 |
A" |
1183 |
1127 |
0.33 |
|
|
|
27 |
A" |
832 |
793 |
0.60 |
|
|
|
28 |
A" |
272 |
259 |
2.37 |
|
|
|
29 |
A" |
219 |
209 |
1.05 |
|
|
|
30 |
A" |
120 |
115 |
2.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24083.5 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 22954.0 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 PBE1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.261 |
|
|
|
2 |
O |
-0.456 |
|
|
|
3 |
C |
-0.062 |
|
|
|
4 |
C |
-0.534 |
|
|
|
5 |
H |
0.184 |
|
|
|
6 |
H |
0.150 |
|
|
|
7 |
H |
0.150 |
|
|
|
8 |
H |
0.144 |
|
|
|
9 |
H |
0.144 |
|
|
|
10 |
H |
0.170 |
|
|
|
11 |
H |
0.186 |
|
|
|
12 |
H |
0.186 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.929 |
-0.688 |
0.000 |
1.156 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.154 |
1.768 |
0.000 |
y |
1.768 |
-25.265 |
0.000 |
z |
0.000 |
0.000 |
-26.335 |
|
Traceless |
| x | y | z |
x |
0.646 |
1.768 |
0.000 |
y |
1.768 |
0.479 |
0.000 |
z |
0.000 |
0.000 |
-1.125 |
|
Polar |
3z2-r2 | -2.251 |
x2-y2 | 0.111 |
xy | 1.768 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.702 |
0.683 |
0.000 |
y |
0.683 |
5.823 |
0.000 |
z |
0.000 |
0.000 |
5.032 |
<r2> (average value of r
2) Å
2
<r2> |
102.370 |
(<r2>)1/2 |
10.118 |