Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ
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' |
3287 |
3287 |
0.37 |
125.26 |
0.28 |
0.43 |
2 |
A' |
3128 |
3128 |
16.25 |
80.42 |
0.70 |
0.83 |
3 |
A' |
3058 |
3058 |
74.43 |
184.13 |
0.10 |
0.19 |
4 |
A' |
3048 |
3048 |
25.73 |
231.88 |
0.02 |
0.03 |
5 |
A' |
1851 |
1851 |
15.05 |
64.56 |
0.11 |
0.19 |
6 |
A' |
1536 |
1536 |
4.68 |
9.35 |
0.32 |
0.48 |
7 |
A' |
1497 |
1497 |
9.92 |
10.55 |
0.50 |
0.67 |
8 |
A' |
1416 |
1416 |
0.08 |
5.31 |
0.52 |
0.68 |
9 |
A' |
1195 |
1195 |
3.46 |
8.41 |
0.38 |
0.55 |
10 |
A' |
1092 |
1092 |
1.20 |
3.92 |
0.07 |
0.13 |
11 |
A' |
1063 |
1063 |
36.97 |
3.35 |
0.24 |
0.39 |
12 |
A' |
985 |
985 |
4.03 |
8.85 |
0.15 |
0.26 |
13 |
A' |
950 |
950 |
14.55 |
5.09 |
0.37 |
0.54 |
14 |
A' |
676 |
676 |
0.59 |
13.95 |
0.57 |
0.73 |
15 |
A' |
326 |
326 |
1.71 |
1.82 |
0.75 |
0.86 |
16 |
A" |
3118 |
3118 |
40.90 |
110.80 |
0.75 |
0.86 |
17 |
A" |
3101 |
3101 |
15.79 |
81.40 |
0.75 |
0.86 |
18 |
A" |
1494 |
1494 |
8.12 |
5.40 |
0.75 |
0.86 |
19 |
A" |
1127 |
1127 |
1.38 |
0.55 |
0.75 |
0.86 |
20 |
A" |
1059 |
1059 |
0.22 |
1.57 |
0.75 |
0.86 |
21 |
A" |
998 |
998 |
2.14 |
0.83 |
0.75 |
0.86 |
22 |
A" |
737 |
737 |
33.40 |
1.47 |
0.75 |
0.86 |
23 |
A" |
298 |
298 |
13.01 |
0.25 |
0.75 |
0.86 |
24 |
A" |
164 |
164 |
0.27 |
0.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18599.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18599.0 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=FULLultrafine/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
2.001 |
|
|
|
2 |
C |
-1.636 |
|
|
|
3 |
C |
-1.715 |
|
|
|
4 |
C |
-0.254 |
|
|
|
5 |
H |
0.126 |
|
|
|
6 |
H |
0.126 |
|
|
|
7 |
H |
0.411 |
|
|
|
8 |
H |
0.260 |
|
|
|
9 |
H |
0.341 |
|
|
|
10 |
H |
0.341 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.166 |
0.871 |
0.000 |
0.887 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.924 |
-0.627 |
0.006 |
y |
-0.627 |
-25.580 |
0.003 |
z |
0.006 |
0.003 |
-25.929 |
|
Traceless |
| x | y | z |
x |
1.830 |
-0.627 |
0.006 |
y |
-0.627 |
-0.654 |
0.003 |
z |
0.006 |
0.003 |
-1.177 |
|
Polar |
3z2-r2 | -2.353 |
x2-y2 | 1.656 |
xy | -0.627 |
xz | 0.006 |
yz | 0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.684 |
-0.570 |
-0.000 |
y |
-0.570 |
8.055 |
-0.001 |
z |
-0.000 |
-0.001 |
5.657 |
<r2> (average value of r
2) Å
2
<r2> |
80.162 |
(<r2>)1/2 |
8.953 |