Vibrational Frequencies calculated at B2PLYP/6-311+G(3df,2p)
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' |
3871 |
3871 |
31.66 |
101.43 |
0.23 |
0.37 |
2 |
A' |
3131 |
3131 |
25.52 |
53.70 |
0.75 |
0.85 |
3 |
A' |
3057 |
3057 |
14.64 |
159.88 |
0.00 |
0.01 |
4 |
A' |
3009 |
3009 |
62.60 |
121.45 |
0.08 |
0.14 |
5 |
A' |
1543 |
1543 |
1.53 |
2.51 |
0.75 |
0.86 |
6 |
A' |
1517 |
1517 |
2.97 |
6.83 |
0.75 |
0.85 |
7 |
A' |
1458 |
1458 |
11.72 |
1.63 |
0.31 |
0.47 |
8 |
A' |
1414 |
1414 |
1.41 |
0.01 |
0.71 |
0.83 |
9 |
A' |
1271 |
1271 |
65.26 |
1.07 |
0.75 |
0.86 |
10 |
A' |
1108 |
1108 |
29.59 |
6.18 |
0.42 |
0.60 |
11 |
A' |
1043 |
1043 |
60.22 |
4.76 |
0.17 |
0.30 |
12 |
A' |
906 |
906 |
13.09 |
6.24 |
0.17 |
0.30 |
13 |
A' |
419 |
419 |
11.08 |
0.30 |
0.59 |
0.74 |
14 |
A" |
3136 |
3136 |
28.55 |
37.26 |
0.75 |
0.86 |
15 |
A" |
3040 |
3040 |
41.76 |
93.01 |
0.75 |
0.86 |
16 |
A" |
1498 |
1498 |
6.19 |
4.61 |
0.75 |
0.86 |
17 |
A" |
1309 |
1309 |
0.00 |
3.89 |
0.75 |
0.86 |
18 |
A" |
1190 |
1190 |
3.00 |
0.47 |
0.75 |
0.86 |
19 |
A" |
825 |
825 |
0.17 |
0.12 |
0.75 |
0.86 |
20 |
A" |
282 |
282 |
71.85 |
1.04 |
0.75 |
0.86 |
21 |
A" |
238 |
238 |
47.82 |
0.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17631.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17631.8 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.370 |
|
|
|
2 |
C |
0.056 |
|
|
|
3 |
O |
-0.616 |
|
|
|
4 |
H |
0.218 |
|
|
|
5 |
H |
0.145 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.147 |
|
|
|
8 |
H |
0.136 |
|
|
|
9 |
H |
0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.150 |
1.615 |
0.000 |
1.622 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.098 |
-2.451 |
-0.008 |
y |
-2.451 |
-20.332 |
-0.001 |
z |
-0.008 |
-0.001 |
-20.465 |
|
Traceless |
| x | y | z |
x |
2.301 |
-2.451 |
-0.008 |
y |
-2.451 |
-1.051 |
-0.001 |
z |
-0.008 |
-0.001 |
-1.250 |
|
Polar |
3z2-r2 | -2.500 |
x2-y2 | 2.234 |
xy | -2.451 |
xz | -0.008 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.308 |
-0.112 |
0.000 |
y |
-0.112 |
4.722 |
0.000 |
z |
0.000 |
0.000 |
4.385 |
<r2> (average value of r
2) Å
2
<r2> |
54.337 |
(<r2>)1/2 |
7.371 |