Vibrational Frequencies calculated at HF/aug-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 |
A' |
4158 |
3786 |
70.84 |
|
|
|
2 |
A' |
3375 |
3074 |
3.19 |
|
|
|
3 |
A' |
3277 |
2984 |
14.11 |
|
|
|
4 |
A' |
2214 |
2016 |
34.01 |
|
|
|
5 |
A' |
1619 |
1474 |
101.92 |
|
|
|
6 |
A' |
1524 |
1388 |
69.89 |
|
|
|
7 |
A' |
1373 |
1251 |
6.42 |
|
|
|
8 |
A' |
1288 |
1173 |
149.66 |
|
|
|
9 |
A' |
1071 |
975 |
129.97 |
|
|
|
10 |
A' |
1042 |
949 |
41.15 |
|
|
|
11 |
A' |
677 |
617 |
26.51 |
|
|
|
12 |
A' |
236 |
215 |
0.48 |
|
|
|
13 |
A" |
3360 |
3060 |
4.68 |
|
|
|
14 |
A" |
1114 |
1015 |
4.67 |
|
|
|
15 |
A" |
1007 |
917 |
25.11 |
|
|
|
16 |
A" |
689 |
627 |
0.86 |
|
|
|
17 |
A" |
384 |
350 |
125.64 |
|
|
|
18 |
A" |
295 |
269 |
2.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14351.7 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 13068.6 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.219 |
|
|
|
2 |
C |
-0.634 |
|
|
|
3 |
C |
0.621 |
|
|
|
4 |
O |
-0.679 |
|
|
|
5 |
H |
-0.249 |
|
|
|
6 |
H |
-0.199 |
|
|
|
7 |
H |
-0.199 |
|
|
|
8 |
H |
0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.944 |
0.890 |
0.000 |
1.297 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.578 |
0.557 |
0.000 |
y |
0.557 |
-25.010 |
0.000 |
z |
0.000 |
0.000 |
-25.036 |
|
Traceless |
| x | y | z |
x |
3.445 |
0.557 |
0.000 |
y |
0.557 |
-1.703 |
0.000 |
z |
0.000 |
0.000 |
-1.742 |
|
Polar |
3z2-r2 | -3.485 |
x2-y2 | 3.432 |
xy | 0.557 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.972 |
-2.007 |
0.000 |
y |
-2.007 |
9.295 |
0.000 |
z |
0.000 |
0.000 |
4.484 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |