Vibrational Frequencies calculated at B3LYPultrafine/daug-cc-pVDZ
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' |
3125 |
3125 |
18.27 |
71.33 |
0.71 |
0.83 |
2 |
A' |
3050 |
3050 |
12.19 |
39.68 |
0.18 |
0.31 |
3 |
A' |
3047 |
3047 |
12.67 |
271.90 |
0.01 |
0.01 |
4 |
A' |
2344 |
2344 |
10.49 |
96.94 |
0.15 |
0.26 |
5 |
A' |
1478 |
1478 |
5.40 |
2.83 |
0.73 |
0.84 |
6 |
A' |
1444 |
1444 |
5.17 |
8.59 |
0.68 |
0.81 |
7 |
A' |
1394 |
1394 |
1.35 |
0.65 |
0.45 |
0.62 |
8 |
A' |
1327 |
1327 |
3.76 |
3.14 |
0.40 |
0.57 |
9 |
A' |
1083 |
1083 |
3.32 |
5.62 |
0.12 |
0.21 |
10 |
A' |
1017 |
1017 |
0.45 |
4.44 |
0.42 |
0.59 |
11 |
A' |
839 |
839 |
0.17 |
6.17 |
0.07 |
0.13 |
12 |
A' |
542 |
542 |
0.84 |
1.52 |
0.13 |
0.23 |
13 |
A' |
209 |
209 |
4.32 |
2.02 |
0.70 |
0.83 |
14 |
A" |
3130 |
3130 |
17.35 |
25.67 |
0.75 |
0.86 |
15 |
A" |
3087 |
3087 |
0.87 |
86.12 |
0.75 |
0.86 |
16 |
A" |
1471 |
1471 |
7.32 |
5.38 |
0.75 |
0.86 |
17 |
A" |
1271 |
1271 |
0.00 |
2.08 |
0.75 |
0.86 |
18 |
A" |
1099 |
1099 |
0.42 |
0.13 |
0.75 |
0.86 |
19 |
A" |
778 |
778 |
3.13 |
0.39 |
0.75 |
0.86 |
20 |
A" |
382 |
382 |
0.37 |
1.25 |
0.75 |
0.86 |
21 |
A" |
217 |
217 |
1.07 |
0.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16167.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16167.4 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 B3LYPultrafine/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.485 |
|
|
|
2 |
C |
-0.223 |
|
|
|
3 |
C |
1.126 |
|
|
|
4 |
N |
-0.634 |
|
|
|
5 |
H |
-0.470 |
|
|
|
6 |
H |
-0.287 |
|
|
|
7 |
H |
-0.287 |
|
|
|
8 |
H |
-0.355 |
|
|
|
9 |
H |
-0.355 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.364 |
3.427 |
0.000 |
4.163 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.722 |
-3.901 |
0.000 |
y |
-3.901 |
-28.204 |
0.000 |
z |
0.000 |
0.000 |
-24.256 |
|
Traceless |
| x | y | z |
x |
-1.492 |
-3.901 |
0.000 |
y |
-3.901 |
-2.215 |
0.000 |
z |
0.000 |
0.000 |
3.706 |
|
Polar |
3z2-r2 | 7.413 |
x2-y2 | 0.482 |
xy | -3.901 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.792 |
1.199 |
0.000 |
y |
1.199 |
6.985 |
0.000 |
z |
0.000 |
0.000 |
5.240 |
<r2> (average value of r
2) Å
2
<r2> |
89.053 |
(<r2>)1/2 |
9.437 |