Vibrational Frequencies calculated at PBE1PBE/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' |
3272 |
3146 |
3.78 |
|
|
|
2 |
A' |
3198 |
3075 |
8.48 |
|
|
|
3 |
A' |
3187 |
3065 |
8.73 |
|
|
|
4 |
A' |
3163 |
3042 |
9.53 |
|
|
|
5 |
A' |
3051 |
2934 |
2.42 |
|
|
|
6 |
A' |
1792 |
1724 |
155.53 |
|
|
|
7 |
A' |
1488 |
1431 |
23.02 |
|
|
|
8 |
A' |
1435 |
1380 |
24.78 |
|
|
|
9 |
A' |
1420 |
1365 |
105.32 |
|
|
|
10 |
A' |
1354 |
1302 |
19.91 |
|
|
|
11 |
A' |
1234 |
1187 |
0.83 |
|
|
|
12 |
A' |
1197 |
1151 |
76.98 |
|
|
|
13 |
A' |
1104 |
1062 |
14.44 |
|
|
|
14 |
A' |
1044 |
1004 |
10.01 |
|
|
|
15 |
A' |
971 |
934 |
50.60 |
|
|
|
16 |
A' |
943 |
907 |
7.86 |
|
|
|
17 |
A' |
803 |
772 |
2.41 |
|
|
|
18 |
A' |
757 |
728 |
0.25 |
|
|
|
19 |
A' |
594 |
571 |
11.09 |
|
|
|
20 |
A' |
374 |
359 |
4.40 |
|
|
|
21 |
A' |
235 |
226 |
4.73 |
|
|
|
22 |
A" |
3258 |
3133 |
0.48 |
|
|
|
23 |
A" |
3161 |
3039 |
12.83 |
|
|
|
24 |
A" |
3127 |
3006 |
5.84 |
|
|
|
25 |
A" |
1446 |
1391 |
9.74 |
|
|
|
26 |
A" |
1435 |
1380 |
5.63 |
|
|
|
27 |
A" |
1196 |
1150 |
0.38 |
|
|
|
28 |
A" |
1111 |
1069 |
2.08 |
|
|
|
29 |
A" |
1071 |
1030 |
1.56 |
|
|
|
30 |
A" |
1033 |
994 |
3.81 |
|
|
|
31 |
A" |
886 |
852 |
1.31 |
|
|
|
32 |
A" |
837 |
804 |
4.67 |
|
|
|
33 |
A" |
599 |
576 |
1.00 |
|
|
|
34 |
A" |
251 |
241 |
0.42 |
|
|
|
35 |
A" |
144 |
138 |
0.01 |
|
|
|
36 |
A" |
62 |
59 |
2.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26114.6 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 25111.8 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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.639 |
|
|
|
2 |
C |
-0.134 |
|
|
|
3 |
C |
0.316 |
|
|
|
4 |
C |
1.293 |
|
|
|
5 |
C |
0.847 |
|
|
|
6 |
C |
0.847 |
|
|
|
7 |
H |
-0.170 |
|
|
|
8 |
H |
0.041 |
|
|
|
9 |
H |
0.041 |
|
|
|
10 |
H |
-0.628 |
|
|
|
11 |
H |
-0.423 |
|
|
|
12 |
H |
-0.484 |
|
|
|
13 |
H |
-0.423 |
|
|
|
14 |
H |
-0.484 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.984 |
0.019 |
0.000 |
2.984 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.116 |
-1.040 |
0.000 |
y |
-1.040 |
-34.205 |
0.000 |
z |
0.000 |
0.000 |
-36.226 |
|
Traceless |
| x | y | z |
x |
-4.900 |
-1.040 |
0.000 |
y |
-1.040 |
3.966 |
0.000 |
z |
0.000 |
0.000 |
0.934 |
|
Polar |
3z2-r2 | 1.868 |
x2-y2 | -5.911 |
xy | -1.040 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.985 |
0.141 |
0.000 |
y |
0.141 |
11.047 |
0.000 |
z |
0.000 |
0.000 |
7.988 |
<r2> (average value of r
2) Å
2
<r2> |
167.943 |
(<r2>)1/2 |
12.959 |