Vibrational Frequencies calculated at B97D3/aug-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' |
3750 |
3693 |
18.68 |
121.07 |
0.21 |
0.35 |
2 |
A' |
3057 |
3010 |
30.72 |
59.75 |
0.75 |
0.85 |
3 |
A' |
2987 |
2941 |
19.13 |
186.39 |
0.00 |
0.00 |
4 |
A' |
2920 |
2876 |
76.62 |
158.47 |
0.06 |
0.12 |
5 |
A' |
1493 |
1471 |
1.20 |
2.35 |
0.68 |
0.81 |
6 |
A' |
1471 |
1449 |
2.79 |
7.61 |
0.75 |
0.86 |
7 |
A' |
1414 |
1393 |
12.25 |
0.97 |
0.62 |
0.76 |
8 |
A' |
1373 |
1352 |
1.10 |
0.11 |
0.34 |
0.51 |
9 |
A' |
1246 |
1227 |
56.39 |
1.13 |
0.57 |
0.72 |
10 |
A' |
1070 |
1053 |
20.45 |
6.39 |
0.36 |
0.53 |
11 |
A' |
1002 |
987 |
70.86 |
4.97 |
0.17 |
0.29 |
12 |
A' |
871 |
858 |
18.75 |
5.33 |
0.19 |
0.33 |
13 |
A' |
410 |
404 |
10.59 |
0.37 |
0.62 |
0.76 |
14 |
A" |
3061 |
3014 |
35.23 |
44.64 |
0.75 |
0.86 |
15 |
A" |
2945 |
2900 |
53.83 |
110.71 |
0.75 |
0.86 |
16 |
A" |
1454 |
1432 |
5.56 |
4.58 |
0.75 |
0.86 |
17 |
A" |
1271 |
1252 |
0.05 |
3.74 |
0.75 |
0.86 |
18 |
A" |
1151 |
1134 |
2.38 |
0.58 |
0.75 |
0.86 |
19 |
A" |
805 |
793 |
0.23 |
0.23 |
0.75 |
0.86 |
20 |
A" |
271 |
266 |
61.42 |
1.18 |
0.75 |
0.86 |
21 |
A" |
229 |
225 |
46.38 |
0.48 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17125.9 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 16863.8 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 B97D3/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.481 |
|
|
|
2 |
C |
0.099 |
|
|
|
3 |
O |
-0.437 |
|
|
|
4 |
H |
0.096 |
|
|
|
5 |
H |
0.154 |
|
|
|
6 |
H |
0.163 |
|
|
|
7 |
H |
0.163 |
|
|
|
8 |
H |
0.122 |
|
|
|
9 |
H |
0.122 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.146 |
1.517 |
0.000 |
1.524 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.090 |
-2.359 |
0.000 |
y |
-2.359 |
-20.295 |
0.000 |
z |
0.000 |
0.000 |
-20.398 |
|
Traceless |
| x | y | z |
x |
2.257 |
-2.359 |
0.000 |
y |
-2.359 |
-1.051 |
0.000 |
z |
0.000 |
0.000 |
-1.205 |
|
Polar |
3z2-r2 | -2.411 |
x2-y2 | 2.205 |
xy | -2.359 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.768 |
-0.136 |
0.000 |
y |
-0.136 |
5.156 |
0.000 |
z |
0.000 |
0.000 |
4.761 |
<r2> (average value of r
2) Å
2
<r2> |
54.859 |
(<r2>)1/2 |
7.407 |