Vibrational Frequencies calculated at B3LYP/3-21G
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' |
3324 |
3208 |
0.41 |
|
|
|
2 |
A' |
3313 |
3197 |
0.12 |
|
|
|
3 |
A' |
3278 |
3163 |
1.12 |
|
|
|
4 |
A' |
3121 |
3011 |
14.72 |
|
|
|
5 |
A' |
3048 |
2941 |
23.95 |
|
|
|
6 |
A' |
1628 |
1571 |
2.96 |
|
|
|
7 |
A' |
1557 |
1502 |
7.87 |
|
|
|
8 |
A' |
1510 |
1457 |
6.49 |
|
|
|
9 |
A' |
1468 |
1417 |
1.97 |
|
|
|
10 |
A' |
1384 |
1335 |
8.15 |
|
|
|
11 |
A' |
1277 |
1232 |
0.48 |
|
|
|
12 |
A' |
1254 |
1210 |
0.87 |
|
|
|
13 |
A' |
1169 |
1128 |
13.04 |
|
|
|
14 |
A' |
1061 |
1024 |
8.65 |
|
|
|
15 |
A' |
1044 |
1008 |
3.11 |
|
|
|
16 |
A' |
1023 |
987 |
14.62 |
|
|
|
17 |
A' |
981 |
946 |
0.90 |
|
|
|
18 |
A' |
880 |
849 |
30.84 |
|
|
|
19 |
A' |
636 |
614 |
2.28 |
|
|
|
20 |
A' |
322 |
311 |
1.02 |
|
|
|
21 |
A" |
3095 |
2986 |
18.48 |
|
|
|
22 |
A" |
1555 |
1501 |
7.40 |
|
|
|
23 |
A" |
1106 |
1067 |
6.73 |
|
|
|
24 |
A" |
894 |
863 |
0.07 |
|
|
|
25 |
A" |
803 |
775 |
63.65 |
|
|
|
26 |
A" |
757 |
730 |
12.39 |
|
|
|
27 |
A" |
630 |
608 |
2.31 |
|
|
|
28 |
A" |
613 |
591 |
22.69 |
|
|
|
29 |
A" |
263 |
254 |
3.33 |
|
|
|
30 |
A" |
117 |
113 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21554.4 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 20797.8 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.478 |
|
|
|
2 |
C |
0.078 |
|
|
|
3 |
C |
0.073 |
|
|
|
4 |
C |
-0.039 |
|
|
|
5 |
C |
-0.245 |
|
|
|
6 |
C |
-0.624 |
|
|
|
7 |
H |
0.214 |
|
|
|
8 |
H |
0.217 |
|
|
|
9 |
H |
0.185 |
|
|
|
10 |
H |
0.200 |
|
|
|
11 |
H |
0.210 |
|
|
|
12 |
H |
0.210 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.597 |
1.008 |
0.000 |
1.172 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.762 |
-2.606 |
0.000 |
y |
-2.606 |
-33.229 |
0.000 |
z |
0.000 |
0.000 |
-38.202 |
|
Traceless |
| x | y | z |
x |
3.953 |
-2.606 |
0.000 |
y |
-2.606 |
1.754 |
0.000 |
z |
0.000 |
0.000 |
-5.707 |
|
Polar |
3z2-r2 | -11.414 |
x2-y2 | 1.466 |
xy | -2.606 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.791 |
-0.142 |
0.000 |
y |
-0.142 |
8.779 |
0.000 |
z |
0.000 |
0.000 |
3.249 |
<r2> (average value of r
2) Å
2
<r2> |
145.719 |
(<r2>)1/2 |
12.071 |