Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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' |
3108 |
3068 |
9.33 |
61.18 |
0.66 |
0.80 |
2 |
A' |
3055 |
3015 |
27.46 |
75.30 |
0.68 |
0.81 |
3 |
A' |
2998 |
2959 |
6.79 |
147.99 |
0.01 |
0.01 |
4 |
A' |
2993 |
2954 |
16.49 |
131.94 |
0.04 |
0.07 |
5 |
A' |
2985 |
2946 |
21.09 |
178.47 |
0.01 |
0.01 |
6 |
A' |
1745 |
1722 |
259.35 |
8.25 |
0.23 |
0.37 |
7 |
A' |
1489 |
1470 |
5.98 |
0.86 |
0.75 |
0.86 |
8 |
A' |
1471 |
1452 |
2.79 |
7.26 |
0.75 |
0.86 |
9 |
A' |
1445 |
1426 |
15.26 |
5.97 |
0.59 |
0.74 |
10 |
A' |
1392 |
1374 |
5.51 |
1.63 |
0.66 |
0.80 |
11 |
A' |
1371 |
1353 |
17.69 |
0.23 |
0.67 |
0.80 |
12 |
A' |
1359 |
1341 |
17.70 |
1.53 |
0.48 |
0.65 |
13 |
A' |
1214 |
1199 |
374.59 |
1.61 |
0.60 |
0.75 |
14 |
A' |
1109 |
1095 |
7.73 |
6.90 |
0.10 |
0.19 |
15 |
A' |
1028 |
1015 |
150.11 |
2.20 |
0.73 |
0.84 |
16 |
A' |
989 |
976 |
7.52 |
1.41 |
0.15 |
0.25 |
17 |
A' |
920 |
908 |
11.65 |
1.95 |
0.11 |
0.20 |
18 |
A' |
832 |
822 |
9.15 |
7.39 |
0.21 |
0.35 |
19 |
A' |
622 |
614 |
3.34 |
8.62 |
0.21 |
0.35 |
20 |
A' |
424 |
419 |
0.92 |
0.43 |
0.60 |
0.75 |
21 |
A' |
361 |
356 |
7.76 |
4.11 |
0.22 |
0.36 |
22 |
A' |
190 |
187 |
5.31 |
0.43 |
0.54 |
0.70 |
23 |
A" |
3064 |
3024 |
43.08 |
19.55 |
0.75 |
0.86 |
24 |
A" |
3060 |
3020 |
6.92 |
55.27 |
0.75 |
0.86 |
25 |
A" |
3029 |
2990 |
5.74 |
84.02 |
0.75 |
0.86 |
26 |
A" |
1459 |
1440 |
6.22 |
5.24 |
0.75 |
0.86 |
27 |
A" |
1450 |
1431 |
7.69 |
4.23 |
0.75 |
0.86 |
28 |
A" |
1269 |
1253 |
0.86 |
3.87 |
0.75 |
0.86 |
29 |
A" |
1151 |
1136 |
3.04 |
0.56 |
0.75 |
0.86 |
30 |
A" |
1038 |
1024 |
4.49 |
0.07 |
0.75 |
0.86 |
31 |
A" |
798 |
788 |
0.71 |
0.25 |
0.75 |
0.86 |
32 |
A" |
593 |
586 |
3.85 |
0.32 |
0.75 |
0.86 |
33 |
A" |
258 |
255 |
0.84 |
0.02 |
0.75 |
0.86 |
34 |
A" |
149 |
147 |
4.49 |
0.04 |
0.75 |
0.86 |
35 |
A" |
63 |
63 |
0.37 |
0.22 |
0.75 |
0.86 |
36 |
A" |
28 |
28 |
0.28 |
0.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 25253.9 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 24925.6 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.292 |
|
|
|
2 |
C |
0.690 |
|
|
|
3 |
O |
-0.526 |
|
|
|
4 |
O |
-0.698 |
|
|
|
5 |
C |
0.217 |
|
|
|
6 |
C |
-0.403 |
|
|
|
7 |
H |
0.136 |
|
|
|
8 |
H |
0.133 |
|
|
|
9 |
H |
0.133 |
|
|
|
10 |
H |
0.123 |
|
|
|
11 |
H |
0.123 |
|
|
|
12 |
H |
0.121 |
|
|
|
13 |
H |
0.122 |
|
|
|
14 |
H |
0.122 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.375 |
2.032 |
0.000 |
2.067 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.801 |
-1.027 |
0.000 |
y |
-1.027 |
-43.172 |
0.000 |
z |
0.000 |
0.000 |
-35.810 |
|
Traceless |
| x | y | z |
x |
8.690 |
-1.027 |
0.000 |
y |
-1.027 |
-9.867 |
0.000 |
z |
0.000 |
0.000 |
1.176 |
|
Polar |
3z2-r2 | 2.352 |
x2-y2 | 12.371 |
xy | -1.027 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.832 |
0.659 |
0.000 |
y |
0.659 |
9.154 |
0.000 |
z |
0.000 |
0.000 |
7.056 |
<r2> (average value of r
2) Å
2
<r2> |
203.323 |
(<r2>)1/2 |
14.259 |