Vibrational Frequencies calculated at B2PLYP/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' |
3222 |
3222 |
5.88 |
|
|
|
2 |
A' |
3217 |
3217 |
6.55 |
|
|
|
3 |
A' |
3207 |
3207 |
5.00 |
|
|
|
4 |
A' |
3200 |
3200 |
5.43 |
|
|
|
5 |
A' |
3187 |
3187 |
0.27 |
|
|
|
6 |
A' |
1635 |
1635 |
1.51 |
|
|
|
7 |
A' |
1632 |
1632 |
0.62 |
|
|
|
8 |
A' |
1544 |
1544 |
111.71 |
|
|
|
9 |
A' |
1498 |
1498 |
13.86 |
|
|
|
10 |
A' |
1475 |
1475 |
75.69 |
|
|
|
11 |
A' |
1378 |
1378 |
15.67 |
|
|
|
12 |
A' |
1339 |
1339 |
9.62 |
|
|
|
13 |
A' |
1199 |
1199 |
11.61 |
|
|
|
14 |
A' |
1186 |
1186 |
1.25 |
|
|
|
15 |
A' |
1127 |
1127 |
161.71 |
|
|
|
16 |
A' |
1096 |
1096 |
6.91 |
|
|
|
17 |
A' |
1034 |
1034 |
1.92 |
|
|
|
18 |
A' |
974 |
974 |
0.48 |
|
|
|
19 |
A' |
823 |
823 |
34.32 |
|
|
|
20 |
A' |
676 |
676 |
8.84 |
|
|
|
21 |
A' |
617 |
617 |
0.12 |
|
|
|
22 |
A' |
447 |
447 |
1.18 |
|
|
|
23 |
A' |
258 |
258 |
1.76 |
|
|
|
24 |
A" |
1019 |
1019 |
0.01 |
|
|
|
25 |
A" |
1008 |
1008 |
0.01 |
|
|
|
26 |
A" |
962 |
962 |
4.01 |
|
|
|
27 |
A" |
867 |
867 |
0.01 |
|
|
|
28 |
A" |
774 |
774 |
69.39 |
|
|
|
29 |
A" |
671 |
671 |
13.71 |
|
|
|
30 |
A" |
470 |
470 |
2.54 |
|
|
|
31 |
A" |
418 |
418 |
0.00 |
|
|
|
32 |
A" |
247 |
247 |
0.31 |
|
|
|
33 |
A" |
108 |
108 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21257.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21257.6 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 B2PLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.644 |
|
|
|
2 |
C |
-0.098 |
|
|
|
3 |
C |
0.042 |
|
|
|
4 |
C |
-0.246 |
|
|
|
5 |
C |
0.014 |
|
|
|
6 |
C |
-0.385 |
|
|
|
7 |
N |
-0.422 |
|
|
|
8 |
O |
-0.294 |
|
|
|
9 |
H |
0.169 |
|
|
|
10 |
H |
0.139 |
|
|
|
11 |
H |
0.138 |
|
|
|
12 |
H |
0.140 |
|
|
|
13 |
H |
0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.106 |
-3.597 |
0.000 |
3.763 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.342 |
2.289 |
0.000 |
y |
2.289 |
-49.438 |
0.000 |
z |
0.000 |
0.000 |
-48.414 |
|
Traceless |
| x | y | z |
x |
6.584 |
2.289 |
0.000 |
y |
2.289 |
-4.060 |
0.000 |
z |
0.000 |
0.000 |
-2.524 |
|
Polar |
3z2-r2 | -5.049 |
x2-y2 | 7.096 |
xy | 2.289 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.659 |
-1.732 |
0.000 |
y |
-1.732 |
16.679 |
0.000 |
z |
0.000 |
0.000 |
7.080 |
<r2> (average value of r
2) Å
2
<r2> |
249.080 |
(<r2>)1/2 |
15.782 |