Vibrational Frequencies calculated at wB97X-D/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' |
3182 |
3031 |
26.77 |
|
|
|
2 |
A' |
3152 |
3002 |
26.43 |
|
|
|
3 |
A' |
3135 |
2987 |
27.19 |
|
|
|
4 |
A' |
3079 |
2933 |
21.38 |
|
|
|
5 |
A' |
3000 |
2858 |
114.57 |
|
|
|
6 |
A' |
2947 |
2808 |
86.26 |
|
|
|
7 |
A' |
1528 |
1456 |
5.53 |
|
|
|
8 |
A' |
1508 |
1437 |
0.85 |
|
|
|
9 |
A' |
1486 |
1416 |
7.08 |
|
|
|
10 |
A' |
1418 |
1351 |
18.14 |
|
|
|
11 |
A' |
1325 |
1262 |
6.97 |
|
|
|
12 |
A' |
1233 |
1175 |
170.45 |
|
|
|
13 |
A' |
1204 |
1147 |
39.32 |
|
|
|
14 |
A' |
1125 |
1071 |
8.60 |
|
|
|
15 |
A' |
1026 |
977 |
39.35 |
|
|
|
16 |
A' |
931 |
887 |
12.97 |
|
|
|
17 |
A' |
861 |
820 |
10.98 |
|
|
|
18 |
A' |
666 |
634 |
4.89 |
|
|
|
19 |
A' |
500 |
476 |
0.79 |
|
|
|
20 |
A' |
442 |
421 |
10.87 |
|
|
|
21 |
A' |
270 |
257 |
2.49 |
|
|
|
22 |
A" |
3149 |
3000 |
39.78 |
|
|
|
23 |
A" |
2994 |
2852 |
20.85 |
|
|
|
24 |
A" |
1513 |
1441 |
6.42 |
|
|
|
25 |
A" |
1443 |
1374 |
16.40 |
|
|
|
26 |
A" |
1394 |
1328 |
2.35 |
|
|
|
27 |
A" |
1373 |
1308 |
0.49 |
|
|
|
28 |
A" |
1337 |
1274 |
2.21 |
|
|
|
29 |
A" |
1263 |
1204 |
37.59 |
|
|
|
30 |
A" |
1235 |
1177 |
0.14 |
|
|
|
31 |
A" |
1117 |
1064 |
74.92 |
|
|
|
32 |
A" |
1051 |
1001 |
65.42 |
|
|
|
33 |
A" |
937 |
892 |
25.21 |
|
|
|
34 |
A" |
912 |
869 |
0.28 |
|
|
|
35 |
A" |
471 |
449 |
7.69 |
|
|
|
36 |
A" |
268 |
255 |
2.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27236.2 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 25945.2 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.113 |
|
|
|
2 |
O |
-0.361 |
|
|
|
3 |
O |
-0.361 |
|
|
|
4 |
C |
-0.165 |
|
|
|
5 |
C |
-0.165 |
|
|
|
6 |
C |
-0.253 |
|
|
|
7 |
H |
0.154 |
|
|
|
8 |
H |
0.110 |
|
|
|
9 |
H |
0.159 |
|
|
|
10 |
H |
0.136 |
|
|
|
11 |
H |
0.159 |
|
|
|
12 |
H |
0.136 |
|
|
|
13 |
H |
0.179 |
|
|
|
14 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.794 |
2.159 |
0.000 |
2.301 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.105 |
1.934 |
0.000 |
y |
1.934 |
-35.134 |
0.000 |
z |
0.000 |
0.000 |
-39.378 |
|
Traceless |
| x | y | z |
x |
1.151 |
1.934 |
0.000 |
y |
1.934 |
2.607 |
0.000 |
z |
0.000 |
0.000 |
-3.758 |
|
Polar |
3z2-r2 | -7.516 |
x2-y2 | -0.971 |
xy | 1.934 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.364 |
0.365 |
0.000 |
y |
0.365 |
8.126 |
0.000 |
z |
0.000 |
0.000 |
7.789 |
<r2> (average value of r
2) Å
2
<r2> |
139.240 |
(<r2>)1/2 |
11.800 |