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' |
3302 |
3302 |
0.16 |
123.18 |
0.10 |
0.18 |
2 |
A' |
3279 |
3279 |
0.34 |
51.85 |
0.66 |
0.79 |
3 |
A' |
3259 |
3259 |
0.43 |
86.70 |
0.36 |
0.53 |
4 |
A' |
1588 |
1588 |
9.59 |
4.09 |
0.01 |
0.01 |
5 |
A' |
1457 |
1457 |
31.72 |
34.99 |
0.22 |
0.37 |
6 |
A' |
1404 |
1404 |
5.04 |
4.07 |
0.03 |
0.06 |
7 |
A' |
1249 |
1249 |
5.12 |
16.97 |
0.07 |
0.13 |
8 |
A' |
1160 |
1160 |
21.75 |
3.68 |
0.30 |
0.46 |
9 |
A' |
1126 |
1126 |
7.52 |
14.04 |
0.07 |
0.12 |
10 |
A' |
1050 |
1050 |
6.56 |
2.37 |
0.60 |
0.75 |
11 |
A' |
935 |
935 |
11.00 |
2.90 |
0.64 |
0.78 |
12 |
A' |
917 |
917 |
1.06 |
0.71 |
0.51 |
0.67 |
13 |
A' |
881 |
881 |
22.45 |
6.77 |
0.14 |
0.24 |
14 |
A" |
918 |
918 |
5.75 |
0.21 |
0.75 |
0.86 |
15 |
A" |
879 |
879 |
0.20 |
0.73 |
0.75 |
0.86 |
16 |
A" |
785 |
785 |
62.82 |
0.20 |
0.75 |
0.86 |
17 |
A" |
649 |
649 |
2.16 |
0.15 |
0.75 |
0.86 |
18 |
A" |
612 |
612 |
12.54 |
0.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12725.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12725.0 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 |
-0.124 |
|
|
|
2 |
C |
0.296 |
|
|
|
3 |
C |
0.261 |
|
|
|
4 |
N |
-0.522 |
|
|
|
5 |
O |
-0.454 |
|
|
|
6 |
H |
0.172 |
|
|
|
7 |
H |
0.183 |
|
|
|
8 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.624 |
1.523 |
0.000 |
3.034 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.920 |
-2.706 |
-0.007 |
y |
-2.706 |
-25.483 |
-0.000 |
z |
-0.007 |
-0.000 |
-30.545 |
|
Traceless |
| x | y | z |
x |
-0.906 |
-2.706 |
-0.007 |
y |
-2.706 |
4.250 |
-0.000 |
z |
-0.007 |
-0.000 |
-3.344 |
|
Polar |
3z2-r2 | -6.688 |
x2-y2 | -3.438 |
xy | -2.706 |
xz | -0.007 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.056 |
-0.086 |
0.002 |
y |
-0.086 |
7.698 |
0.000 |
z |
0.002 |
0.000 |
4.487 |
<r2> (average value of r
2) Å
2
<r2> |
76.956 |
(<r2>)1/2 |
8.772 |