Vibrational Frequencies calculated at HF/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 |
A1 |
3457 |
3139 |
0.01 |
190.48 |
0.13 |
0.24 |
2 |
A1 |
3423 |
3108 |
0.66 |
32.08 |
0.23 |
0.38 |
3 |
A1 |
1671 |
1517 |
33.66 |
46.62 |
0.17 |
0.29 |
4 |
A1 |
1534 |
1393 |
1.62 |
16.97 |
0.39 |
0.56 |
5 |
A1 |
1249 |
1134 |
1.71 |
28.01 |
0.31 |
0.47 |
6 |
A1 |
1156 |
1050 |
41.44 |
5.29 |
0.11 |
0.21 |
7 |
A1 |
1074 |
975 |
39.27 |
0.24 |
0.37 |
0.54 |
8 |
A1 |
952 |
864 |
18.05 |
0.50 |
0.64 |
0.78 |
9 |
A2 |
998 |
907 |
0.00 |
1.68 |
0.75 |
0.86 |
10 |
A2 |
847 |
769 |
0.00 |
1.61 |
0.75 |
0.86 |
11 |
A2 |
659 |
598 |
0.00 |
0.13 |
0.75 |
0.86 |
12 |
B1 |
985 |
895 |
1.16 |
1.37 |
0.75 |
0.86 |
13 |
B1 |
851 |
773 |
88.90 |
0.87 |
0.75 |
0.86 |
14 |
B1 |
658 |
597 |
35.49 |
2.95 |
0.75 |
0.86 |
15 |
B2 |
3450 |
3133 |
2.81 |
12.92 |
0.75 |
0.86 |
16 |
B2 |
3410 |
3096 |
3.90 |
96.93 |
0.75 |
0.86 |
17 |
B2 |
1755 |
1593 |
1.98 |
1.95 |
0.75 |
0.86 |
18 |
B2 |
1385 |
1258 |
0.14 |
0.62 |
0.75 |
0.86 |
19 |
B2 |
1305 |
1185 |
23.07 |
0.44 |
0.75 |
0.86 |
20 |
B2 |
1145 |
1040 |
0.37 |
6.70 |
0.75 |
0.86 |
21 |
B2 |
957 |
869 |
1.14 |
4.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16460.3 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 14946.0 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.315 |
|
|
|
2 |
C |
0.185 |
|
|
|
3 |
C |
0.185 |
|
|
|
4 |
C |
-0.098 |
|
|
|
5 |
C |
-0.098 |
|
|
|
6 |
H |
0.043 |
|
|
|
7 |
H |
0.043 |
|
|
|
8 |
H |
0.028 |
|
|
|
9 |
H |
0.028 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.656 |
0.656 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.062 |
0.000 |
0.000 |
y |
0.000 |
-23.829 |
0.000 |
z |
0.000 |
0.000 |
-28.097 |
|
Traceless |
| x | y | z |
x |
-6.099 |
0.000 |
0.000 |
y |
0.000 |
6.250 |
0.000 |
z |
0.000 |
0.000 |
-0.151 |
|
Polar |
3z2-r2 | -0.302 |
x2-y2 | -8.233 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.856 |
0.000 |
0.000 |
y |
0.000 |
6.892 |
0.000 |
z |
0.000 |
0.000 |
6.809 |
<r2> (average value of r
2) Å
2
<r2> |
80.437 |
(<r2>)1/2 |
8.969 |