Vibrational Frequencies calculated at PBEPBE/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' |
3646 |
3596 |
46.63 |
|
|
|
2 |
A' |
3133 |
3090 |
5.88 |
|
|
|
3 |
A' |
3109 |
3066 |
5.94 |
|
|
|
4 |
A' |
3074 |
3032 |
9.69 |
|
|
|
5 |
A' |
2971 |
2930 |
12.97 |
|
|
|
6 |
A' |
1762 |
1738 |
312.92 |
|
|
|
7 |
A' |
1672 |
1649 |
28.78 |
|
|
|
8 |
A' |
1446 |
1426 |
16.53 |
|
|
|
9 |
A' |
1367 |
1348 |
10.48 |
|
|
|
10 |
A' |
1353 |
1335 |
78.15 |
|
|
|
11 |
A' |
1293 |
1275 |
2.76 |
|
|
|
12 |
A' |
1255 |
1238 |
5.62 |
|
|
|
13 |
A' |
1163 |
1147 |
193.46 |
|
|
|
14 |
A' |
1097 |
1082 |
34.00 |
|
|
|
15 |
A' |
951 |
938 |
22.83 |
|
|
|
16 |
A' |
860 |
848 |
19.83 |
|
|
|
17 |
A' |
602 |
594 |
51.34 |
|
|
|
18 |
A' |
484 |
478 |
3.09 |
|
|
|
19 |
A' |
374 |
369 |
3.25 |
|
|
|
20 |
A' |
185 |
183 |
0.91 |
|
|
|
21 |
A" |
3028 |
2987 |
10.54 |
|
|
|
22 |
A" |
1438 |
1418 |
8.45 |
|
|
|
23 |
A" |
1032 |
1017 |
0.93 |
|
|
|
24 |
A" |
980 |
967 |
27.76 |
|
|
|
25 |
A" |
827 |
816 |
9.09 |
|
|
|
26 |
A" |
678 |
668 |
52.91 |
|
|
|
27 |
A" |
579 |
571 |
61.47 |
|
|
|
28 |
A" |
209 |
206 |
0.20 |
|
|
|
29 |
A" |
186 |
183 |
0.62 |
|
|
|
30 |
A" |
99 |
98 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20424.6 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 20144.8 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.509 |
|
|
|
2 |
C |
-0.120 |
|
|
|
3 |
C |
-0.050 |
|
|
|
4 |
C |
-0.414 |
|
|
|
5 |
O |
-0.470 |
|
|
|
6 |
O |
-0.450 |
|
|
|
7 |
H |
0.115 |
|
|
|
8 |
H |
0.132 |
|
|
|
9 |
H |
0.138 |
|
|
|
10 |
H |
0.148 |
|
|
|
11 |
H |
0.148 |
|
|
|
12 |
H |
0.314 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.559 |
-0.347 |
0.000 |
2.582 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.626 |
4.620 |
0.000 |
y |
4.620 |
-30.416 |
0.000 |
z |
0.000 |
0.000 |
-35.694 |
|
Traceless |
| x | y | z |
x |
-3.571 |
4.620 |
0.000 |
y |
4.620 |
5.744 |
0.000 |
z |
0.000 |
0.000 |
-2.173 |
|
Polar |
3z2-r2 | -4.347 |
x2-y2 | -6.210 |
xy | 4.620 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.436 |
1.116 |
0.000 |
y |
1.116 |
7.478 |
0.000 |
z |
0.000 |
0.000 |
3.951 |
<r2> (average value of r
2) Å
2
<r2> |
201.991 |
(<r2>)1/2 |
14.212 |