Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3124 |
3124 |
14.38 |
|
|
|
2 |
A' |
3120 |
3120 |
7.28 |
|
|
|
3 |
A' |
3112 |
3112 |
3.41 |
|
|
|
4 |
A' |
3106 |
3106 |
3.79 |
|
|
|
5 |
A' |
3094 |
3094 |
0.79 |
|
|
|
6 |
A' |
1593 |
1593 |
2.21 |
|
|
|
7 |
A' |
1584 |
1584 |
1.57 |
|
|
|
8 |
A' |
1514 |
1514 |
171.22 |
|
|
|
9 |
A' |
1447 |
1447 |
8.36 |
|
|
|
10 |
A' |
1429 |
1429 |
58.25 |
|
|
|
11 |
A' |
1363 |
1363 |
13.79 |
|
|
|
12 |
A' |
1287 |
1287 |
7.26 |
|
|
|
13 |
A' |
1157 |
1157 |
10.15 |
|
|
|
14 |
A' |
1148 |
1148 |
0.97 |
|
|
|
15 |
A' |
1075 |
1075 |
152.02 |
|
|
|
16 |
A' |
1062 |
1062 |
26.92 |
|
|
|
17 |
A' |
1008 |
1008 |
5.69 |
|
|
|
18 |
A' |
951 |
951 |
1.12 |
|
|
|
19 |
A' |
798 |
798 |
39.23 |
|
|
|
20 |
A' |
659 |
659 |
6.08 |
|
|
|
21 |
A' |
597 |
597 |
0.17 |
|
|
|
22 |
A' |
431 |
431 |
1.37 |
|
|
|
23 |
A' |
246 |
246 |
1.67 |
|
|
|
24 |
A" |
983 |
983 |
0.03 |
|
|
|
25 |
A" |
969 |
969 |
0.02 |
|
|
|
26 |
A" |
927 |
927 |
3.65 |
|
|
|
27 |
A" |
833 |
833 |
0.01 |
|
|
|
28 |
A" |
747 |
747 |
60.06 |
|
|
|
29 |
A" |
659 |
659 |
18.54 |
|
|
|
30 |
A" |
448 |
448 |
1.97 |
|
|
|
31 |
A" |
400 |
400 |
0.01 |
|
|
|
32 |
A" |
230 |
230 |
0.39 |
|
|
|
33 |
A" |
108 |
108 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20603.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20603.7 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 PBEPBEultrafine/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.545 |
|
|
|
2 |
C |
-0.009 |
|
|
|
3 |
C |
0.060 |
|
|
|
4 |
C |
-0.175 |
|
|
|
5 |
C |
0.023 |
|
|
|
6 |
C |
-0.277 |
|
|
|
7 |
N |
-0.471 |
|
|
|
8 |
O |
-0.271 |
|
|
|
9 |
H |
0.133 |
|
|
|
10 |
H |
0.106 |
|
|
|
11 |
H |
0.104 |
|
|
|
12 |
H |
0.107 |
|
|
|
13 |
H |
0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.154 |
-3.792 |
0.000 |
3.963 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.231 |
2.288 |
0.000 |
y |
2.288 |
-49.381 |
0.000 |
z |
0.000 |
0.000 |
-48.087 |
|
Traceless |
| x | y | z |
x |
6.504 |
2.288 |
0.000 |
y |
2.288 |
-4.222 |
0.000 |
z |
0.000 |
0.000 |
-2.281 |
|
Polar |
3z2-r2 | -4.562 |
x2-y2 | 7.151 |
xy | 2.288 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.220 |
-1.825 |
0.000 |
y |
-1.825 |
17.694 |
0.000 |
z |
0.000 |
0.000 |
7.165 |
<r2> (average value of r
2) Å
2
<r2> |
251.202 |
(<r2>)1/2 |
15.849 |