Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pVDZ
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' |
3738 |
3581 |
56.62 |
98.49 |
0.29 |
0.45 |
2 |
A' |
3212 |
3078 |
4.08 |
55.49 |
0.73 |
0.84 |
3 |
A' |
3087 |
2958 |
2.33 |
123.83 |
0.02 |
0.03 |
4 |
A' |
1844 |
1767 |
274.69 |
5.30 |
0.43 |
0.60 |
5 |
A' |
1461 |
1400 |
13.43 |
13.89 |
0.72 |
0.84 |
6 |
A' |
1418 |
1358 |
79.65 |
0.93 |
0.16 |
0.28 |
7 |
A' |
1348 |
1292 |
13.12 |
4.15 |
0.61 |
0.76 |
8 |
A' |
1223 |
1172 |
207.34 |
2.28 |
0.65 |
0.79 |
9 |
A' |
999 |
957 |
52.09 |
0.88 |
0.57 |
0.73 |
10 |
A' |
875 |
839 |
2.82 |
10.07 |
0.11 |
0.19 |
11 |
A' |
585 |
561 |
42.36 |
3.45 |
0.75 |
0.86 |
12 |
A' |
419 |
402 |
3.27 |
0.33 |
0.75 |
0.86 |
13 |
A" |
3165 |
3033 |
4.01 |
66.16 |
0.75 |
0.86 |
14 |
A" |
1467 |
1406 |
8.62 |
11.46 |
0.75 |
0.86 |
15 |
A" |
1065 |
1020 |
7.84 |
0.13 |
0.75 |
0.86 |
16 |
A" |
683 |
654 |
95.78 |
1.72 |
0.75 |
0.86 |
17 |
A" |
549 |
526 |
20.05 |
3.88 |
0.75 |
0.86 |
18 |
A" |
82 |
78 |
0.67 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13609.1 cm
-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 13040.3 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=FULLultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.020 |
|
|
|
2 |
C |
0.119 |
|
|
|
3 |
O |
-0.242 |
|
|
|
4 |
H |
0.054 |
|
|
|
5 |
H |
0.062 |
|
|
|
6 |
H |
0.062 |
|
|
|
7 |
O |
-0.193 |
|
|
|
8 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.408 |
-1.469 |
0.000 |
1.524 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.242 |
-3.482 |
-0.008 |
y |
-3.482 |
-26.693 |
0.011 |
z |
-0.008 |
0.011 |
-22.854 |
|
Traceless |
| x | y | z |
x |
4.531 |
-3.482 |
-0.008 |
y |
-3.482 |
-5.145 |
0.011 |
z |
-0.008 |
0.011 |
0.614 |
|
Polar |
3z2-r2 | 1.227 |
x2-y2 | 6.451 |
xy | -3.482 |
xz | -0.008 |
yz | 0.011 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.578 |
-0.160 |
0.000 |
y |
-0.160 |
4.629 |
-0.002 |
z |
0.000 |
-0.002 |
2.860 |
<r2> (average value of r
2) Å
2
<r2> |
71.074 |
(<r2>)1/2 |
8.431 |