Vibrational Frequencies calculated at B97D3/3-21G
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' |
3083 |
3031 |
28.18 |
|
|
|
2 |
A' |
3072 |
3020 |
33.50 |
|
|
|
3 |
A' |
3009 |
2958 |
16.42 |
|
|
|
4 |
A' |
2922 |
2872 |
87.49 |
|
|
|
5 |
A' |
2907 |
2857 |
31.60 |
|
|
|
6 |
A' |
1564 |
1538 |
0.53 |
|
|
|
7 |
A' |
1548 |
1522 |
4.13 |
|
|
|
8 |
A' |
1538 |
1512 |
12.97 |
|
|
|
9 |
A' |
1477 |
1452 |
1.13 |
|
|
|
10 |
A' |
1426 |
1402 |
11.17 |
|
|
|
11 |
A' |
1389 |
1366 |
33.03 |
|
|
|
12 |
A' |
1187 |
1166 |
16.06 |
|
|
|
13 |
A' |
1099 |
1080 |
6.34 |
|
|
|
14 |
A' |
1052 |
1034 |
115.61 |
|
|
|
15 |
A' |
972 |
955 |
7.65 |
|
|
|
16 |
A' |
813 |
800 |
9.73 |
|
|
|
17 |
A' |
447 |
440 |
1.02 |
|
|
|
18 |
A' |
272 |
267 |
3.91 |
|
|
|
19 |
A" |
3090 |
3037 |
31.01 |
|
|
|
20 |
A" |
2952 |
2902 |
91.11 |
|
|
|
21 |
A" |
2939 |
2889 |
72.03 |
|
|
|
22 |
A" |
1522 |
1496 |
6.79 |
|
|
|
23 |
A" |
1517 |
1491 |
5.44 |
|
|
|
24 |
A" |
1294 |
1272 |
0.05 |
|
|
|
25 |
A" |
1173 |
1153 |
6.07 |
|
|
|
26 |
A" |
1128 |
1109 |
0.36 |
|
|
|
27 |
A" |
848 |
834 |
1.43 |
|
|
|
28 |
A" |
258 |
254 |
3.11 |
|
|
|
29 |
A" |
207 |
204 |
0.28 |
|
|
|
30 |
A" |
107 |
105 |
4.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23405.8 cm
-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 23007.9 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 B97D3/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.338 |
|
|
|
2 |
O |
-0.463 |
|
|
|
3 |
C |
-0.144 |
|
|
|
4 |
C |
-0.593 |
|
|
|
5 |
H |
0.210 |
|
|
|
6 |
H |
0.177 |
|
|
|
7 |
H |
0.177 |
|
|
|
8 |
H |
0.179 |
|
|
|
9 |
H |
0.179 |
|
|
|
10 |
H |
0.191 |
|
|
|
11 |
H |
0.213 |
|
|
|
12 |
H |
0.213 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.089 |
-0.775 |
0.000 |
1.337 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.827 |
1.961 |
0.000 |
y |
1.961 |
-25.215 |
0.000 |
z |
0.000 |
0.000 |
-26.454 |
|
Traceless |
| x | y | z |
x |
1.007 |
1.961 |
0.000 |
y |
1.961 |
0.426 |
0.000 |
z |
0.000 |
0.000 |
-1.433 |
|
Polar |
3z2-r2 | -2.866 |
x2-y2 | 0.387 |
xy | 1.961 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.684 |
0.876 |
0.000 |
y |
0.876 |
5.812 |
0.000 |
z |
0.000 |
0.000 |
4.751 |
<r2> (average value of r
2) Å
2
<r2> |
105.883 |
(<r2>)1/2 |
10.290 |