Vibrational Frequencies calculated at B3LYPultrafine/aug-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 |
A1 |
3109 |
3008 |
19.99 |
107.27 |
0.27 |
0.42 |
2 |
A1 |
2973 |
2876 |
67.14 |
333.11 |
0.02 |
0.04 |
3 |
A1 |
1512 |
1463 |
3.48 |
4.91 |
0.73 |
0.84 |
4 |
A1 |
1486 |
1438 |
0.04 |
3.04 |
0.71 |
0.83 |
5 |
A1 |
1266 |
1224 |
6.21 |
0.42 |
0.75 |
0.86 |
6 |
A1 |
934 |
904 |
36.57 |
8.01 |
0.33 |
0.50 |
7 |
A1 |
409 |
396 |
2.49 |
1.26 |
0.14 |
0.25 |
8 |
A2 |
3009 |
2912 |
0.00 |
21.34 |
0.75 |
0.86 |
9 |
A2 |
1484 |
1436 |
0.00 |
11.90 |
0.75 |
0.86 |
10 |
A2 |
1161 |
1124 |
0.00 |
1.76 |
0.75 |
0.86 |
11 |
A2 |
206 |
200 |
0.00 |
0.20 |
0.75 |
0.86 |
12 |
B1 |
3004 |
2907 |
128.96 |
108.42 |
0.75 |
0.86 |
13 |
B1 |
1492 |
1444 |
13.39 |
0.08 |
0.75 |
0.86 |
14 |
B1 |
1190 |
1151 |
7.34 |
0.00 |
0.75 |
0.86 |
15 |
B1 |
240 |
232 |
5.36 |
0.00 |
0.75 |
0.86 |
16 |
B2 |
3108 |
3007 |
30.73 |
68.24 |
0.75 |
0.86 |
17 |
B2 |
2962 |
2866 |
58.27 |
3.08 |
0.75 |
0.86 |
18 |
B2 |
1496 |
1448 |
11.71 |
1.66 |
0.75 |
0.86 |
19 |
B2 |
1458 |
1411 |
2.35 |
1.42 |
0.75 |
0.86 |
20 |
B2 |
1191 |
1153 |
93.00 |
0.38 |
0.75 |
0.86 |
21 |
B2 |
1115 |
1079 |
53.53 |
1.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17403.0 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 16837.4 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.442 |
|
|
|
2 |
C |
-0.535 |
|
|
|
3 |
C |
-0.535 |
|
|
|
4 |
H |
0.260 |
|
|
|
5 |
H |
0.260 |
|
|
|
6 |
H |
0.248 |
|
|
|
7 |
H |
0.248 |
|
|
|
8 |
H |
0.248 |
|
|
|
9 |
H |
0.248 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.266 |
1.266 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.389 |
0.000 |
0.000 |
y |
0.000 |
-17.688 |
0.000 |
z |
0.000 |
0.000 |
-21.583 |
|
Traceless |
| x | y | z |
x |
-0.753 |
0.000 |
0.000 |
y |
0.000 |
3.297 |
0.000 |
z |
0.000 |
0.000 |
-2.544 |
|
Polar |
3z2-r2 | -5.088 |
x2-y2 | -2.701 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.680 |
0.000 |
0.000 |
y |
0.000 |
5.839 |
0.000 |
z |
0.000 |
0.000 |
4.784 |
<r2> (average value of r
2) Å
2
<r2> |
52.881 |
(<r2>)1/2 |
7.272 |