Vibrational Frequencies calculated at B2PLYP/6-31G*
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' |
3779 |
3587 |
13.84 |
107.96 |
0.31 |
0.47 |
2 |
A' |
3168 |
3007 |
28.72 |
58.57 |
0.75 |
0.86 |
3 |
A' |
3091 |
2934 |
14.31 |
107.03 |
0.01 |
0.03 |
4 |
A' |
3026 |
2873 |
68.33 |
102.68 |
0.13 |
0.22 |
5 |
A' |
1583 |
1502 |
2.46 |
4.77 |
0.66 |
0.80 |
6 |
A' |
1552 |
1474 |
3.12 |
24.91 |
0.75 |
0.86 |
7 |
A' |
1500 |
1423 |
16.60 |
5.85 |
0.63 |
0.77 |
8 |
A' |
1445 |
1372 |
0.36 |
0.91 |
0.63 |
0.77 |
9 |
A' |
1305 |
1239 |
86.30 |
6.69 |
0.74 |
0.85 |
10 |
A' |
1135 |
1077 |
21.08 |
6.01 |
0.55 |
0.71 |
11 |
A' |
1061 |
1007 |
54.94 |
3.05 |
0.20 |
0.33 |
12 |
A' |
924 |
877 |
10.82 |
6.30 |
0.37 |
0.54 |
13 |
A' |
422 |
400 |
11.77 |
0.27 |
0.67 |
0.80 |
14 |
A" |
3176 |
3015 |
30.73 |
47.06 |
0.75 |
0.86 |
15 |
A" |
3057 |
2901 |
72.09 |
86.81 |
0.75 |
0.86 |
16 |
A" |
1535 |
1457 |
4.43 |
17.14 |
0.75 |
0.86 |
17 |
A" |
1326 |
1259 |
0.10 |
14.29 |
0.75 |
0.86 |
18 |
A" |
1211 |
1149 |
4.83 |
3.45 |
0.75 |
0.86 |
19 |
A" |
839 |
797 |
0.00 |
0.05 |
0.75 |
0.86 |
20 |
A" |
305 |
290 |
100.06 |
4.24 |
0.75 |
0.86 |
21 |
A" |
257 |
244 |
35.45 |
0.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17847.6 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 16940.9 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 B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.459 |
|
|
|
2 |
C |
-0.030 |
|
|
|
3 |
O |
-0.637 |
|
|
|
4 |
H |
0.401 |
|
|
|
5 |
H |
0.146 |
|
|
|
6 |
H |
0.164 |
|
|
|
7 |
H |
0.164 |
|
|
|
8 |
H |
0.125 |
|
|
|
9 |
H |
0.125 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.005 |
1.613 |
0.000 |
1.613 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.437 |
-2.422 |
-0.009 |
y |
-2.422 |
-19.821 |
-0.002 |
z |
-0.009 |
-0.002 |
-20.036 |
|
Traceless |
| x | y | z |
x |
2.491 |
-2.422 |
-0.009 |
y |
-2.422 |
-1.084 |
-0.002 |
z |
-0.009 |
-0.002 |
-1.407 |
|
Polar |
3z2-r2 | -2.815 |
x2-y2 | 2.383 |
xy | -2.422 |
xz | -0.009 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.285 |
-0.119 |
0.000 |
y |
-0.119 |
3.788 |
0.000 |
z |
0.000 |
0.000 |
3.486 |
<r2> (average value of r
2) Å
2
<r2> |
54.056 |
(<r2>)1/2 |
7.352 |