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' |
3362 |
3047 |
27.70 |
|
|
|
2 |
A' |
3358 |
3044 |
24.21 |
|
|
|
3 |
A' |
3297 |
2989 |
10.07 |
|
|
|
4 |
A' |
3285 |
2977 |
1.61 |
|
|
|
5 |
A' |
3275 |
2968 |
26.36 |
|
|
|
6 |
A' |
3269 |
2963 |
3.07 |
|
|
|
7 |
A' |
1841 |
1668 |
36.90 |
|
|
|
8 |
A' |
1639 |
1486 |
1.75 |
|
|
|
9 |
A' |
1588 |
1440 |
0.85 |
|
|
|
10 |
A' |
1467 |
1330 |
2.66 |
|
|
|
11 |
A' |
1427 |
1293 |
2.27 |
|
|
|
12 |
A' |
1329 |
1205 |
2.47 |
|
|
|
13 |
A' |
1295 |
1174 |
2.76 |
|
|
|
14 |
A' |
1169 |
1059 |
1.23 |
|
|
|
15 |
A' |
1090 |
988 |
2.96 |
|
|
|
16 |
A' |
1019 |
924 |
45.02 |
|
|
|
17 |
A' |
880 |
797 |
1.86 |
|
|
|
18 |
A' |
821 |
744 |
0.53 |
|
|
|
19 |
A' |
474 |
430 |
1.53 |
|
|
|
20 |
A' |
291 |
263 |
1.38 |
|
|
|
21 |
A" |
3341 |
3028 |
0.20 |
|
|
|
22 |
A" |
3265 |
2960 |
29.12 |
|
|
|
23 |
A" |
1592 |
1443 |
1.29 |
|
|
|
24 |
A" |
1301 |
1179 |
0.77 |
|
|
|
25 |
A" |
1239 |
1123 |
0.65 |
|
|
|
26 |
A" |
1196 |
1084 |
3.84 |
|
|
|
27 |
A" |
1130 |
1024 |
8.96 |
|
|
|
28 |
A" |
1052 |
953 |
54.52 |
|
|
|
29 |
A" |
1008 |
914 |
18.60 |
|
|
|
30 |
A" |
888 |
805 |
9.40 |
|
|
|
31 |
A" |
738 |
669 |
6.17 |
|
|
|
32 |
A" |
339 |
308 |
1.04 |
|
|
|
33 |
A" |
126 |
115 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26694.6 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 24196.0 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.133 |
|
|
|
2 |
C |
-0.169 |
|
|
|
3 |
C |
-0.156 |
|
|
|
4 |
C |
-0.103 |
|
|
|
5 |
C |
-0.103 |
|
|
|
6 |
H |
0.046 |
|
|
|
7 |
H |
0.056 |
|
|
|
8 |
H |
0.070 |
|
|
|
9 |
H |
0.049 |
|
|
|
10 |
H |
0.048 |
|
|
|
11 |
H |
0.041 |
|
|
|
12 |
H |
0.048 |
|
|
|
13 |
H |
0.041 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.030 |
0.533 |
0.000 |
0.534 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.756 |
-0.906 |
0.000 |
y |
-0.906 |
-31.882 |
0.000 |
z |
0.000 |
0.000 |
-34.289 |
|
Traceless |
| x | y | z |
x |
3.330 |
-0.906 |
0.000 |
y |
-0.906 |
0.140 |
0.000 |
z |
0.000 |
0.000 |
-3.470 |
|
Polar |
3z2-r2 | -6.940 |
x2-y2 | 2.126 |
xy | -0.906 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.491 |
1.160 |
0.000 |
y |
1.160 |
11.035 |
0.000 |
z |
0.000 |
0.000 |
6.977 |
<r2> (average value of r
2) Å
2
<r2> |
133.228 |
(<r2>)1/2 |
11.542 |