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' |
3183 |
3071 |
6.73 |
65.70 |
0.66 |
0.80 |
2 |
A' |
3134 |
3024 |
21.41 |
67.12 |
0.72 |
0.84 |
3 |
A' |
3078 |
2970 |
3.26 |
58.98 |
0.00 |
0.00 |
4 |
A' |
3076 |
2968 |
9.73 |
130.55 |
0.07 |
0.14 |
5 |
A' |
3068 |
2960 |
12.99 |
93.35 |
0.02 |
0.04 |
6 |
A' |
1767 |
1705 |
145.71 |
1.75 |
0.50 |
0.67 |
7 |
A' |
1578 |
1523 |
6.84 |
1.11 |
0.72 |
0.84 |
8 |
A' |
1565 |
1510 |
4.84 |
30.89 |
0.75 |
0.86 |
9 |
A' |
1530 |
1477 |
18.86 |
19.81 |
0.74 |
0.85 |
10 |
A' |
1464 |
1413 |
9.21 |
5.79 |
0.65 |
0.79 |
11 |
A' |
1440 |
1390 |
32.51 |
6.09 |
0.67 |
0.80 |
12 |
A' |
1412 |
1362 |
1.86 |
4.43 |
0.75 |
0.86 |
13 |
A' |
1238 |
1195 |
376.39 |
0.69 |
0.34 |
0.50 |
14 |
A' |
1146 |
1106 |
11.31 |
6.05 |
0.17 |
0.29 |
15 |
A' |
1054 |
1017 |
144.11 |
2.05 |
0.55 |
0.71 |
16 |
A' |
1018 |
982 |
0.60 |
2.82 |
0.54 |
0.70 |
17 |
A' |
924 |
892 |
3.79 |
1.30 |
0.54 |
0.70 |
18 |
A' |
830 |
801 |
8.90 |
14.69 |
0.28 |
0.44 |
19 |
A' |
624 |
602 |
5.13 |
10.03 |
0.33 |
0.50 |
20 |
A' |
407 |
392 |
0.42 |
0.36 |
0.57 |
0.72 |
21 |
A' |
355 |
343 |
12.05 |
2.95 |
0.36 |
0.53 |
22 |
A' |
184 |
178 |
4.97 |
0.30 |
0.66 |
0.80 |
23 |
A" |
3147 |
3036 |
33.08 |
15.82 |
0.75 |
0.86 |
24 |
A" |
3134 |
3024 |
3.95 |
55.49 |
0.75 |
0.86 |
25 |
A" |
3112 |
3002 |
7.26 |
84.38 |
0.75 |
0.86 |
26 |
A" |
1554 |
1499 |
7.06 |
24.28 |
0.75 |
0.86 |
27 |
A" |
1543 |
1489 |
10.49 |
21.75 |
0.75 |
0.86 |
28 |
A" |
1311 |
1265 |
0.06 |
12.96 |
0.75 |
0.86 |
29 |
A" |
1187 |
1146 |
4.89 |
4.89 |
0.75 |
0.86 |
30 |
A" |
1100 |
1062 |
10.05 |
0.48 |
0.75 |
0.86 |
31 |
A" |
843 |
814 |
1.92 |
0.09 |
0.75 |
0.86 |
32 |
A" |
597 |
576 |
4.15 |
1.43 |
0.75 |
0.86 |
33 |
A" |
256 |
247 |
1.68 |
0.00 |
0.75 |
0.86 |
34 |
A" |
152 |
146 |
5.40 |
0.00 |
0.75 |
0.86 |
35 |
A" |
74 |
72 |
1.19 |
0.11 |
0.75 |
0.86 |
36 |
A" |
28 |
27 |
0.32 |
0.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 26055.5 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 25140.9 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 |
C |
-0.629 |
|
|
|
2 |
C |
0.638 |
|
|
|
3 |
O |
-0.510 |
|
|
|
4 |
O |
-0.485 |
|
|
|
5 |
C |
-0.150 |
|
|
|
6 |
C |
-0.579 |
|
|
|
7 |
H |
0.223 |
|
|
|
8 |
H |
0.230 |
|
|
|
9 |
H |
0.230 |
|
|
|
10 |
H |
0.212 |
|
|
|
11 |
H |
0.212 |
|
|
|
12 |
H |
0.193 |
|
|
|
13 |
H |
0.207 |
|
|
|
14 |
H |
0.207 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.318 |
1.694 |
0.000 |
1.724 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.111 |
-1.086 |
0.000 |
y |
-1.086 |
-42.229 |
0.000 |
z |
0.000 |
0.000 |
-35.364 |
|
Traceless |
| x | y | z |
x |
8.685 |
-1.086 |
0.000 |
y |
-1.086 |
-9.491 |
0.000 |
z |
0.000 |
0.000 |
0.806 |
|
Polar |
3z2-r2 | 1.612 |
x2-y2 | 12.117 |
xy | -1.086 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.192 |
0.510 |
0.000 |
y |
0.510 |
6.806 |
0.000 |
z |
0.000 |
0.000 |
5.073 |
<r2> (average value of r
2) Å
2
<r2> |
204.495 |
(<r2>)1/2 |
14.300 |