Vibrational Frequencies calculated at PBEPBE/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' |
3083 |
3051 |
1.88 |
|
|
|
2 |
A' |
3048 |
3016 |
20.04 |
|
|
|
3 |
A' |
2952 |
2921 |
64.33 |
|
|
|
4 |
A' |
2941 |
2910 |
56.71 |
|
|
|
5 |
A' |
2841 |
2811 |
120.81 |
|
|
|
6 |
A' |
1738 |
1720 |
385.22 |
|
|
|
7 |
A' |
1508 |
1492 |
18.09 |
|
|
|
8 |
A' |
1469 |
1453 |
18.91 |
|
|
|
9 |
A' |
1427 |
1412 |
4.96 |
|
|
|
10 |
A' |
1393 |
1379 |
13.54 |
|
|
|
11 |
A' |
1387 |
1372 |
14.45 |
|
|
|
12 |
A' |
1368 |
1354 |
59.95 |
|
|
|
13 |
A' |
1254 |
1241 |
27.23 |
|
|
|
14 |
A' |
1067 |
1056 |
105.24 |
|
|
|
15 |
A' |
1052 |
1041 |
4.04 |
|
|
|
16 |
A' |
863 |
854 |
1.52 |
|
|
|
17 |
A' |
647 |
640 |
6.86 |
|
|
|
18 |
A' |
382 |
379 |
1.55 |
|
|
|
19 |
A' |
314 |
310 |
10.87 |
|
|
|
20 |
A" |
3002 |
2971 |
27.76 |
|
|
|
21 |
A" |
2988 |
2957 |
58.19 |
|
|
|
22 |
A" |
1467 |
1452 |
18.14 |
|
|
|
23 |
A" |
1445 |
1430 |
4.20 |
|
|
|
24 |
A" |
1143 |
1131 |
1.42 |
|
|
|
25 |
A" |
1098 |
1087 |
0.15 |
|
|
|
26 |
A" |
961 |
951 |
0.08 |
|
|
|
27 |
A" |
336 |
332 |
13.98 |
|
|
|
28 |
A" |
233 |
230 |
1.60 |
|
|
|
29 |
A" |
183 |
181 |
0.15 |
|
|
|
30 |
A" |
132 |
131 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21859.7 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 21632.4 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.143 |
|
|
|
2 |
O |
-0.331 |
|
|
|
3 |
N |
-0.256 |
|
|
|
4 |
C |
-0.541 |
|
|
|
5 |
C |
-0.521 |
|
|
|
6 |
H |
0.144 |
|
|
|
7 |
H |
0.249 |
|
|
|
8 |
H |
0.221 |
|
|
|
9 |
H |
0.221 |
|
|
|
10 |
H |
0.221 |
|
|
|
11 |
H |
0.225 |
|
|
|
12 |
H |
0.225 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.082 |
3.785 |
0.000 |
3.786 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.043 |
0.574 |
0.000 |
y |
0.574 |
-36.474 |
0.000 |
z |
0.000 |
0.000 |
-31.301 |
|
Traceless |
| x | y | z |
x |
5.844 |
0.574 |
0.000 |
y |
0.574 |
-6.802 |
0.000 |
z |
0.000 |
0.000 |
0.958 |
|
Polar |
3z2-r2 | 1.916 |
x2-y2 | 8.431 |
xy | 0.574 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.334 |
-0.192 |
0.000 |
y |
-0.192 |
8.540 |
0.000 |
z |
0.000 |
0.000 |
4.899 |
<r2> (average value of r
2) Å
2
<r2> |
125.075 |
(<r2>)1/2 |
11.184 |