Vibrational Frequencies calculated at LSDA/cc-pVTZ
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' |
3077 |
3044 |
8.19 |
|
|
|
2 |
A' |
3045 |
3011 |
0.49 |
|
|
|
3 |
A' |
3021 |
2988 |
16.21 |
|
|
|
4 |
A' |
2993 |
2960 |
6.31 |
|
|
|
5 |
A' |
1863 |
1842 |
304.87 |
|
|
|
6 |
A' |
1421 |
1405 |
3.73 |
|
|
|
7 |
A' |
1357 |
1342 |
2.36 |
|
|
|
8 |
A' |
1179 |
1166 |
10.49 |
|
|
|
9 |
A' |
1171 |
1158 |
4.75 |
|
|
|
10 |
A' |
1047 |
1035 |
0.17 |
|
|
|
11 |
A' |
986 |
976 |
4.24 |
|
|
|
12 |
A' |
839 |
830 |
1.95 |
|
|
|
13 |
A' |
713 |
705 |
4.50 |
|
|
|
14 |
A' |
667 |
660 |
2.99 |
|
|
|
15 |
A' |
382 |
378 |
0.24 |
|
|
|
16 |
A' |
50 |
50 |
4.03 |
|
|
|
17 |
A" |
3050 |
3017 |
1.47 |
|
|
|
18 |
A" |
2988 |
2956 |
2.71 |
|
|
|
19 |
A" |
1337 |
1322 |
32.00 |
|
|
|
20 |
A" |
1220 |
1207 |
13.44 |
|
|
|
21 |
A" |
1175 |
1162 |
0.74 |
|
|
|
22 |
A" |
1124 |
1112 |
5.14 |
|
|
|
23 |
A" |
1074 |
1062 |
86.54 |
|
|
|
24 |
A" |
939 |
928 |
0.27 |
|
|
|
25 |
A" |
900 |
890 |
0.04 |
|
|
|
26 |
A" |
571 |
565 |
0.01 |
|
|
|
27 |
A" |
453 |
448 |
2.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19320.9 cm
-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 19110.3 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 LSDA/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.201 |
|
|
|
2 |
C |
0.153 |
|
|
|
3 |
C |
-0.247 |
|
|
|
4 |
C |
-0.247 |
|
|
|
5 |
C |
-0.209 |
|
|
|
6 |
H |
0.118 |
|
|
|
7 |
H |
0.119 |
|
|
|
8 |
H |
0.130 |
|
|
|
9 |
H |
0.130 |
|
|
|
10 |
H |
0.127 |
|
|
|
11 |
H |
0.127 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.636 |
-2.811 |
0.000 |
2.882 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.667 |
1.299 |
0.000 |
y |
1.299 |
-36.350 |
0.000 |
z |
0.000 |
0.000 |
-28.926 |
|
Traceless |
| x | y | z |
x |
3.971 |
1.299 |
0.000 |
y |
1.299 |
-7.554 |
0.000 |
z |
0.000 |
0.000 |
3.582 |
|
Polar |
3z2-r2 | 7.165 |
x2-y2 | 7.683 |
xy | 1.299 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.886 |
-0.370 |
0.000 |
y |
-0.370 |
7.960 |
0.000 |
z |
0.000 |
0.000 |
7.625 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |