Vibrational Frequencies calculated at B3PW91/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 |
3119 |
3010 |
19.86 |
102.20 |
0.29 |
0.45 |
2 |
A1 |
2977 |
2874 |
63.95 |
334.07 |
0.02 |
0.03 |
3 |
A1 |
1506 |
1453 |
4.20 |
4.92 |
0.72 |
0.84 |
4 |
A1 |
1479 |
1428 |
0.05 |
3.09 |
0.71 |
0.83 |
5 |
A1 |
1264 |
1220 |
6.14 |
0.39 |
0.75 |
0.86 |
6 |
A1 |
956 |
923 |
36.10 |
7.39 |
0.33 |
0.50 |
7 |
A1 |
406 |
392 |
2.36 |
1.10 |
0.14 |
0.25 |
8 |
A2 |
3021 |
2916 |
0.00 |
20.77 |
0.75 |
0.86 |
9 |
A2 |
1476 |
1424 |
0.00 |
11.87 |
0.75 |
0.86 |
10 |
A2 |
1159 |
1118 |
0.00 |
1.61 |
0.75 |
0.86 |
11 |
A2 |
207 |
200 |
0.00 |
0.20 |
0.75 |
0.86 |
12 |
B1 |
3015 |
2910 |
123.89 |
105.03 |
0.75 |
0.86 |
13 |
B1 |
1484 |
1432 |
14.97 |
0.08 |
0.75 |
0.86 |
14 |
B1 |
1188 |
1146 |
6.59 |
0.00 |
0.75 |
0.86 |
15 |
B1 |
239 |
230 |
5.09 |
0.00 |
0.75 |
0.86 |
16 |
B2 |
3118 |
3009 |
28.65 |
66.44 |
0.75 |
0.86 |
17 |
B2 |
2967 |
2863 |
60.24 |
2.49 |
0.75 |
0.86 |
18 |
B2 |
1489 |
1437 |
12.77 |
1.59 |
0.75 |
0.86 |
19 |
B2 |
1450 |
1400 |
1.42 |
1.47 |
0.75 |
0.86 |
20 |
B2 |
1205 |
1163 |
115.66 |
0.63 |
0.75 |
0.86 |
21 |
B2 |
1124 |
1085 |
29.61 |
1.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17424.1 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 16816.0 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 B3PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.427 |
|
|
|
2 |
C |
-0.537 |
|
|
|
3 |
C |
-0.537 |
|
|
|
4 |
H |
0.254 |
|
|
|
5 |
H |
0.254 |
|
|
|
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 |
-1.236 |
1.236 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.141 |
0.000 |
0.000 |
y |
0.000 |
-17.503 |
0.000 |
z |
0.000 |
0.000 |
-21.306 |
|
Traceless |
| x | y | z |
x |
-0.737 |
0.000 |
0.000 |
y |
0.000 |
3.221 |
0.000 |
z |
0.000 |
0.000 |
-2.484 |
|
Polar |
3z2-r2 | -4.968 |
x2-y2 | -2.639 |
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 |
4.633 |
0.000 |
0.000 |
y |
0.000 |
5.768 |
0.000 |
z |
0.000 |
0.000 |
4.722 |
<r2> (average value of r
2) Å
2
<r2> |
52.398 |
(<r2>)1/2 |
7.239 |