Vibrational Frequencies calculated at B1B95/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' |
3801 |
3641 |
82.38 |
|
|
|
2 |
A' |
3765 |
3607 |
86.96 |
|
|
|
3 |
A' |
3048 |
2919 |
31.78 |
|
|
|
4 |
A' |
1839 |
1762 |
307.15 |
|
|
|
5 |
A' |
1478 |
1416 |
0.33 |
|
|
|
6 |
A' |
1466 |
1404 |
16.92 |
|
|
|
7 |
A' |
1361 |
1303 |
150.24 |
|
|
|
8 |
A' |
1285 |
1231 |
25.46 |
|
|
|
9 |
A' |
1194 |
1143 |
116.35 |
|
|
|
10 |
A' |
1147 |
1099 |
227.31 |
|
|
|
11 |
A' |
880 |
843 |
36.15 |
|
|
|
12 |
A' |
651 |
623 |
16.97 |
|
|
|
13 |
A' |
474 |
454 |
28.54 |
|
|
|
14 |
A' |
284 |
272 |
8.28 |
|
|
|
15 |
A" |
3083 |
2953 |
10.84 |
|
|
|
16 |
A" |
1243 |
1190 |
0.06 |
|
|
|
17 |
A" |
1029 |
986 |
2.15 |
|
|
|
18 |
A" |
656 |
629 |
117.22 |
|
|
|
19 |
A" |
515 |
493 |
5.60 |
|
|
|
20 |
A" |
363 |
348 |
76.89 |
|
|
|
21 |
A" |
105 |
101 |
8.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14832.8 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 14208.3 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 B1B95/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.952 |
|
|
|
2 |
C |
0.548 |
|
|
|
3 |
O |
-0.422 |
|
|
|
4 |
O |
-0.539 |
|
|
|
5 |
O |
-0.502 |
|
|
|
6 |
H |
-0.157 |
|
|
|
7 |
H |
-0.157 |
|
|
|
8 |
H |
0.130 |
|
|
|
9 |
H |
0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.420 |
1.875 |
0.000 |
2.352 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.808 |
-0.197 |
0.000 |
y |
-0.197 |
-29.010 |
0.000 |
z |
0.000 |
0.000 |
-28.515 |
|
Traceless |
| x | y | z |
x |
-2.046 |
-0.197 |
0.000 |
y |
-0.197 |
0.652 |
0.000 |
z |
0.000 |
0.000 |
1.394 |
|
Polar |
3z2-r2 | 2.788 |
x2-y2 | -1.799 |
xy | -0.197 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.224 |
-0.115 |
0.000 |
y |
-0.115 |
6.425 |
0.000 |
z |
0.000 |
0.000 |
4.276 |
<r2> (average value of r
2) Å
2
<r2> |
110.308 |
(<r2>)1/2 |
10.503 |