Vibrational Frequencies calculated at B3LYPultrafine/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 |
A' |
3700 |
3577 |
60.12 |
|
|
|
2 |
A' |
2968 |
2870 |
62.49 |
|
|
|
3 |
A' |
2919 |
2822 |
70.61 |
|
|
|
4 |
A' |
1798 |
1738 |
148.90 |
|
|
|
5 |
A' |
1480 |
1430 |
19.05 |
|
|
|
6 |
A' |
1438 |
1391 |
51.27 |
|
|
|
7 |
A' |
1394 |
1348 |
22.66 |
|
|
|
8 |
A' |
1300 |
1257 |
49.44 |
|
|
|
9 |
A' |
1131 |
1093 |
80.61 |
|
|
|
10 |
A' |
865 |
836 |
52.78 |
|
|
|
11 |
A' |
765 |
739 |
9.62 |
|
|
|
12 |
A' |
286 |
277 |
23.70 |
|
|
|
13 |
A" |
2980 |
2880 |
22.11 |
|
|
|
14 |
A" |
1252 |
1210 |
1.98 |
|
|
|
15 |
A" |
1108 |
1071 |
0.18 |
|
|
|
16 |
A" |
725 |
701 |
0.01 |
|
|
|
17 |
A" |
407 |
394 |
83.13 |
|
|
|
18 |
A" |
222 |
214 |
2.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13368.6 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 12923.4 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.087 |
|
|
|
2 |
C |
0.119 |
|
|
|
3 |
O |
-0.345 |
|
|
|
4 |
O |
-0.270 |
|
|
|
5 |
H |
0.211 |
|
|
|
6 |
H |
0.063 |
|
|
|
7 |
H |
0.063 |
|
|
|
8 |
H |
0.072 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.857 |
1.417 |
0.000 |
2.336 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.197 |
3.859 |
-0.013 |
y |
3.859 |
-26.279 |
0.001 |
z |
-0.013 |
0.001 |
-23.182 |
|
Traceless |
| x | y | z |
x |
0.534 |
3.859 |
-0.013 |
y |
3.859 |
-2.590 |
0.001 |
z |
-0.013 |
0.001 |
2.056 |
|
Polar |
3z2-r2 | 4.112 |
x2-y2 | 2.082 |
xy | 3.859 |
xz | -0.013 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.074 |
0.149 |
-0.002 |
y |
0.149 |
5.423 |
-0.001 |
z |
-0.002 |
-0.001 |
3.434 |
<r2> (average value of r
2) Å
2
<r2> |
73.081 |
(<r2>)1/2 |
8.549 |