Vibrational Frequencies calculated at PBEPBE/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' |
3092 |
3054 |
6.97 |
|
|
|
2 |
A' |
3062 |
3025 |
19.89 |
|
|
|
3 |
A' |
3040 |
3003 |
2.63 |
|
|
|
4 |
A' |
2958 |
2922 |
8.53 |
|
|
|
5 |
A' |
2767 |
2733 |
114.39 |
|
|
|
6 |
A' |
1706 |
1685 |
274.81 |
|
|
|
7 |
A' |
1649 |
1629 |
70.92 |
|
|
|
8 |
A' |
1430 |
1412 |
23.64 |
|
|
|
9 |
A' |
1365 |
1348 |
2.97 |
|
|
|
10 |
A' |
1355 |
1338 |
7.95 |
|
|
|
11 |
A' |
1284 |
1268 |
3.55 |
|
|
|
12 |
A' |
1232 |
1217 |
0.68 |
|
|
|
13 |
A' |
1135 |
1122 |
57.95 |
|
|
|
14 |
A' |
1078 |
1065 |
13.96 |
|
|
|
15 |
A' |
914 |
903 |
32.01 |
|
|
|
16 |
A' |
529 |
522 |
6.88 |
|
|
|
17 |
A' |
448 |
443 |
2.39 |
|
|
|
18 |
A' |
202 |
199 |
5.73 |
|
|
|
19 |
A" |
3006 |
2969 |
6.56 |
|
|
|
20 |
A" |
1422 |
1405 |
9.21 |
|
|
|
21 |
A" |
1027 |
1015 |
1.48 |
|
|
|
22 |
A" |
994 |
982 |
6.40 |
|
|
|
23 |
A" |
971 |
959 |
29.17 |
|
|
|
24 |
A" |
773 |
764 |
0.01 |
|
|
|
25 |
A" |
296 |
292 |
6.80 |
|
|
|
26 |
A" |
197 |
195 |
0.46 |
|
|
|
27 |
A" |
125 |
124 |
1.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19027.3 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 18797.1 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 PBEPBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.194 |
|
|
|
2 |
C |
-0.057 |
|
|
|
3 |
C |
-0.074 |
|
|
|
4 |
C |
0.090 |
|
|
|
5 |
O |
-0.248 |
|
|
|
6 |
H |
0.031 |
|
|
|
7 |
H |
0.085 |
|
|
|
8 |
H |
0.084 |
|
|
|
9 |
H |
0.088 |
|
|
|
10 |
H |
0.098 |
|
|
|
11 |
H |
0.098 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.655 |
-1.909 |
0.000 |
4.123 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.886 |
3.260 |
0.000 |
y |
3.260 |
-30.253 |
0.000 |
z |
0.000 |
0.000 |
-31.252 |
|
Traceless |
| x | y | z |
x |
-4.133 |
3.260 |
0.000 |
y |
3.260 |
2.815 |
0.000 |
z |
0.000 |
0.000 |
1.318 |
|
Polar |
3z2-r2 | 2.636 |
x2-y2 | -4.632 |
xy | 3.260 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.041 |
-1.975 |
0.000 |
y |
-1.975 |
8.208 |
0.000 |
z |
0.000 |
0.000 |
5.216 |
<r2> (average value of r
2) Å
2
<r2> |
161.813 |
(<r2>)1/2 |
12.721 |