Vibrational Frequencies calculated at PBE1PBE/6-311G*
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' |
3194 |
3062 |
8.42 |
64.40 |
0.69 |
0.82 |
2 |
A' |
3144 |
3013 |
27.32 |
76.33 |
0.70 |
0.82 |
3 |
A' |
3080 |
2952 |
20.64 |
42.01 |
0.17 |
0.28 |
4 |
A' |
3078 |
2951 |
0.22 |
179.13 |
0.01 |
0.03 |
5 |
A' |
3065 |
2938 |
18.59 |
119.81 |
0.01 |
0.01 |
6 |
A' |
1854 |
1777 |
262.41 |
3.16 |
0.36 |
0.53 |
7 |
A' |
1535 |
1472 |
7.79 |
1.41 |
0.75 |
0.86 |
8 |
A' |
1513 |
1450 |
3.14 |
16.99 |
0.75 |
0.86 |
9 |
A' |
1486 |
1424 |
16.39 |
10.52 |
0.69 |
0.82 |
10 |
A' |
1444 |
1385 |
7.00 |
3.49 |
0.69 |
0.82 |
11 |
A' |
1414 |
1355 |
89.93 |
1.66 |
0.75 |
0.85 |
12 |
A' |
1396 |
1338 |
23.54 |
2.19 |
0.75 |
0.85 |
13 |
A' |
1295 |
1241 |
404.72 |
0.47 |
0.31 |
0.47 |
14 |
A' |
1154 |
1106 |
18.21 |
6.10 |
0.16 |
0.27 |
15 |
A' |
1104 |
1058 |
93.04 |
2.57 |
0.75 |
0.86 |
16 |
A' |
1020 |
978 |
8.91 |
1.18 |
0.23 |
0.38 |
17 |
A' |
972 |
931 |
5.32 |
2.15 |
0.15 |
0.27 |
18 |
A' |
880 |
843 |
8.03 |
6.77 |
0.35 |
0.51 |
19 |
A' |
651 |
624 |
6.80 |
7.46 |
0.34 |
0.51 |
20 |
A' |
431 |
413 |
0.80 |
0.30 |
0.65 |
0.79 |
21 |
A' |
374 |
358 |
10.04 |
2.76 |
0.32 |
0.48 |
22 |
A' |
196 |
187 |
4.97 |
0.34 |
0.67 |
0.80 |
23 |
A" |
3151 |
3020 |
45.06 |
20.47 |
0.75 |
0.86 |
24 |
A" |
3148 |
3017 |
5.39 |
56.35 |
0.75 |
0.86 |
25 |
A" |
3118 |
2988 |
6.61 |
94.38 |
0.75 |
0.86 |
26 |
A" |
1501 |
1438 |
9.06 |
12.25 |
0.75 |
0.86 |
27 |
A" |
1488 |
1426 |
11.15 |
10.75 |
0.75 |
0.86 |
28 |
A" |
1315 |
1261 |
1.01 |
8.88 |
0.75 |
0.86 |
29 |
A" |
1190 |
1140 |
4.46 |
0.66 |
0.75 |
0.86 |
30 |
A" |
1071 |
1027 |
7.48 |
0.18 |
0.75 |
0.86 |
31 |
A" |
813 |
779 |
0.90 |
0.21 |
0.75 |
0.86 |
32 |
A" |
613 |
587 |
4.80 |
1.11 |
0.75 |
0.86 |
33 |
A" |
270 |
259 |
1.05 |
0.04 |
0.75 |
0.86 |
34 |
A" |
157 |
150 |
4.43 |
0.02 |
0.75 |
0.86 |
35 |
A" |
66 |
63 |
0.26 |
0.26 |
0.75 |
0.86 |
36 |
A" |
34 |
33 |
0.72 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 26105.3 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 25021.9 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.738 |
|
|
|
2 |
C |
0.416 |
|
|
|
3 |
O |
-0.303 |
|
|
|
4 |
O |
-0.356 |
|
|
|
5 |
C |
-0.260 |
|
|
|
6 |
C |
-0.681 |
|
|
|
7 |
H |
0.256 |
|
|
|
8 |
H |
0.253 |
|
|
|
9 |
H |
0.253 |
|
|
|
10 |
H |
0.232 |
|
|
|
11 |
H |
0.232 |
|
|
|
12 |
H |
0.229 |
|
|
|
13 |
H |
0.233 |
|
|
|
14 |
H |
0.233 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.272 |
1.909 |
0.000 |
1.928 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.663 |
-1.058 |
0.000 |
y |
-1.058 |
-42.647 |
0.000 |
z |
0.000 |
0.000 |
-35.463 |
|
Traceless |
| x | y | z |
x |
8.392 |
-1.058 |
0.000 |
y |
-1.058 |
-9.585 |
0.000 |
z |
0.000 |
0.000 |
1.192 |
|
Polar |
3z2-r2 | 2.385 |
x2-y2 | 11.984 |
xy | -1.058 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.853 |
0.462 |
0.000 |
y |
0.462 |
7.660 |
0.000 |
z |
0.000 |
0.000 |
5.936 |
<r2> (average value of r
2) Å
2
<r2> |
199.795 |
(<r2>)1/2 |
14.135 |