Vibrational Frequencies calculated at BLYP/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' |
3062 |
3057 |
28.27 |
|
|
|
2 |
A' |
3024 |
3018 |
6.72 |
|
|
|
3 |
A' |
3009 |
3004 |
28.00 |
|
|
|
4 |
A' |
2980 |
2974 |
6.80 |
|
|
|
5 |
A' |
1759 |
1755 |
312.04 |
|
|
|
6 |
A' |
1445 |
1443 |
0.50 |
|
|
|
7 |
A' |
1390 |
1388 |
1.64 |
|
|
|
8 |
A' |
1175 |
1173 |
3.40 |
|
|
|
9 |
A' |
1171 |
1169 |
0.62 |
|
|
|
10 |
A' |
1047 |
1045 |
0.00 |
|
|
|
11 |
A' |
930 |
928 |
2.32 |
|
|
|
12 |
A' |
802 |
801 |
4.77 |
|
|
|
13 |
A' |
716 |
715 |
2.84 |
|
|
|
14 |
A' |
645 |
643 |
0.47 |
|
|
|
15 |
A' |
378 |
377 |
0.97 |
|
|
|
16 |
A' |
40 |
40 |
3.92 |
|
|
|
17 |
A" |
3029 |
3024 |
1.24 |
|
|
|
18 |
A" |
2975 |
2969 |
19.23 |
|
|
|
19 |
A" |
1374 |
1371 |
19.16 |
|
|
|
20 |
A" |
1205 |
1203 |
6.31 |
|
|
|
21 |
A" |
1178 |
1176 |
0.29 |
|
|
|
22 |
A" |
1126 |
1124 |
2.04 |
|
|
|
23 |
A" |
1023 |
1021 |
73.55 |
|
|
|
24 |
A" |
902 |
900 |
0.08 |
|
|
|
25 |
A" |
879 |
878 |
0.48 |
|
|
|
26 |
A" |
606 |
605 |
0.04 |
|
|
|
27 |
A" |
435 |
434 |
2.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19152.4 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 19116.0 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 BLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.462 |
|
|
|
2 |
C |
0.275 |
|
|
|
3 |
C |
1.094 |
|
|
|
4 |
C |
1.094 |
|
|
|
5 |
C |
1.392 |
|
|
|
6 |
H |
-0.590 |
|
|
|
7 |
H |
-0.632 |
|
|
|
8 |
H |
-0.514 |
|
|
|
9 |
H |
-0.514 |
|
|
|
10 |
H |
-0.572 |
|
|
|
11 |
H |
-0.572 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.369 |
-2.985 |
0.000 |
3.008 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.144 |
0.824 |
0.000 |
y |
0.824 |
-37.684 |
0.000 |
z |
0.000 |
0.000 |
-29.826 |
|
Traceless |
| x | y | z |
x |
4.611 |
0.824 |
0.000 |
y |
0.824 |
-8.199 |
0.000 |
z |
0.000 |
0.000 |
3.588 |
|
Polar |
3z2-r2 | 7.176 |
x2-y2 | 8.540 |
xy | 0.824 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.344 |
-0.271 |
0.000 |
y |
-0.271 |
9.130 |
0.000 |
z |
0.000 |
0.000 |
8.612 |
<r2> (average value of r
2) Å
2
<r2> |
108.980 |
(<r2>)1/2 |
10.439 |