Vibrational Frequencies calculated at B97D3/aug-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 |
3109 |
3109 |
10.53 |
70.38 |
0.57 |
0.72 |
2 |
A |
3042 |
3042 |
1.11 |
20.46 |
0.67 |
0.80 |
3 |
A |
2981 |
2981 |
10.40 |
341.92 |
0.00 |
0.01 |
4 |
A |
1723 |
1723 |
183.76 |
13.55 |
0.60 |
0.75 |
5 |
A |
1416 |
1416 |
20.53 |
11.01 |
0.60 |
0.75 |
6 |
A |
1409 |
1409 |
6.98 |
9.88 |
0.72 |
0.84 |
7 |
A |
1331 |
1331 |
18.67 |
1.98 |
0.56 |
0.72 |
8 |
A |
1048 |
1048 |
0.01 |
1.85 |
0.11 |
0.20 |
9 |
A |
845 |
845 |
0.05 |
0.48 |
0.18 |
0.30 |
10 |
A |
770 |
770 |
2.22 |
16.34 |
0.11 |
0.19 |
11 |
A |
379 |
379 |
1.67 |
0.80 |
0.59 |
0.74 |
12 |
A |
61 |
61 |
0.01 |
0.32 |
0.75 |
0.86 |
13 |
B |
3108 |
3108 |
16.72 |
56.13 |
0.75 |
0.86 |
14 |
B |
3048 |
3048 |
24.24 |
94.38 |
0.75 |
0.86 |
15 |
B |
2974 |
2974 |
2.83 |
3.86 |
0.75 |
0.86 |
16 |
B |
1435 |
1435 |
16.60 |
0.09 |
0.75 |
0.86 |
17 |
B |
1405 |
1405 |
0.27 |
1.42 |
0.75 |
0.86 |
18 |
B |
1334 |
1334 |
60.66 |
0.06 |
0.75 |
0.86 |
19 |
B |
1200 |
1200 |
66.27 |
7.11 |
0.75 |
0.86 |
20 |
B |
1069 |
1069 |
1.95 |
0.19 |
0.75 |
0.86 |
21 |
B |
862 |
862 |
10.41 |
1.82 |
0.75 |
0.86 |
22 |
B |
519 |
519 |
12.56 |
1.13 |
0.75 |
0.86 |
23 |
B |
477 |
477 |
0.38 |
0.34 |
0.75 |
0.86 |
24 |
B |
133 |
133 |
0.06 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17838.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17838.2 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 B97D3/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.152 |
|
|
|
2 |
O |
-0.538 |
|
|
|
3 |
C |
0.613 |
|
|
|
4 |
C |
0.613 |
|
|
|
5 |
H |
-0.238 |
|
|
|
6 |
H |
-0.238 |
|
|
|
7 |
H |
-0.105 |
|
|
|
8 |
H |
-0.076 |
|
|
|
9 |
H |
-0.105 |
|
|
|
10 |
H |
-0.076 |
|
|
|
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 |
-3.026 |
3.026 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.395 |
-0.051 |
0.000 |
y |
-0.051 |
-23.894 |
0.000 |
z |
0.000 |
0.000 |
-29.314 |
|
Traceless |
| x | y | z |
x |
2.209 |
-0.051 |
0.000 |
y |
-0.051 |
2.960 |
0.000 |
z |
0.000 |
0.000 |
-5.169 |
|
Polar |
3z2-r2 | -10.339 |
x2-y2 | -0.501 |
xy | -0.051 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.238 |
-0.029 |
0.000 |
y |
-0.029 |
7.335 |
0.000 |
z |
0.000 |
0.000 |
7.335 |
<r2> (average value of r
2) Å
2
<r2> |
82.897 |
(<r2>)1/2 |
9.105 |