Vibrational Frequencies calculated at HF/Def2TZVPP
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' |
3618 |
3279 |
78.89 |
|
|
|
2 |
A' |
3327 |
3016 |
17.27 |
|
|
|
3 |
A' |
3297 |
2988 |
11.70 |
|
|
|
4 |
A' |
3262 |
2957 |
7.10 |
|
|
|
5 |
A' |
3160 |
2864 |
29.44 |
|
|
|
6 |
A' |
2372 |
2150 |
9.38 |
|
|
|
7 |
A' |
1836 |
1664 |
9.10 |
|
|
|
8 |
A' |
1600 |
1450 |
8.99 |
|
|
|
9 |
A' |
1555 |
1409 |
1.81 |
|
|
|
10 |
A' |
1516 |
1375 |
7.22 |
|
|
|
11 |
A' |
1363 |
1235 |
0.77 |
|
|
|
12 |
A' |
1209 |
1096 |
0.15 |
|
|
|
13 |
A' |
1020 |
925 |
16.52 |
|
|
|
14 |
A' |
942 |
854 |
0.96 |
|
|
|
15 |
A' |
819 |
743 |
46.96 |
|
|
|
16 |
A' |
705 |
639 |
3.79 |
|
|
|
17 |
A' |
414 |
375 |
10.48 |
|
|
|
18 |
A' |
177 |
160 |
0.55 |
|
|
|
19 |
A" |
3201 |
2901 |
25.46 |
|
|
|
20 |
A" |
1602 |
1452 |
6.39 |
|
|
|
21 |
A" |
1179 |
1068 |
2.03 |
|
|
|
22 |
A" |
1098 |
995 |
2.35 |
|
|
|
23 |
A" |
831 |
754 |
42.51 |
|
|
|
24 |
A" |
786 |
712 |
35.01 |
|
|
|
25 |
A" |
557 |
505 |
19.69 |
|
|
|
26 |
A" |
308 |
279 |
4.62 |
|
|
|
27 |
A" |
151 |
137 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20952.5 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 18991.4 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.191 |
|
|
|
2 |
C |
0.062 |
|
|
|
3 |
C |
-0.117 |
|
|
|
4 |
H |
0.078 |
|
|
|
5 |
C |
-0.342 |
|
|
|
6 |
H |
0.082 |
|
|
|
7 |
C |
0.010 |
|
|
|
8 |
H |
0.077 |
|
|
|
9 |
H |
0.065 |
|
|
|
10 |
H |
0.065 |
|
|
|
11 |
C |
-0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.937 |
-0.200 |
0.000 |
0.958 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.067 |
-2.207 |
0.000 |
y |
-2.207 |
-29.000 |
0.000 |
z |
0.000 |
0.000 |
-33.487 |
|
Traceless |
| x | y | z |
x |
5.176 |
-2.207 |
0.000 |
y |
-2.207 |
0.777 |
0.000 |
z |
0.000 |
0.000 |
-5.953 |
|
Polar |
3z2-r2 | -11.907 |
x2-y2 | 2.933 |
xy | -2.207 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.467 |
-0.389 |
0.000 |
y |
-0.389 |
7.446 |
0.000 |
z |
0.000 |
0.000 |
5.567 |
<r2> (average value of r
2) Å
2
<r2> |
132.888 |
(<r2>)1/2 |
11.528 |