Vibrational Frequencies calculated at M06-2X/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' |
3210 |
3210 |
4.00 |
56.72 |
0.67 |
0.80 |
2 |
A' |
3161 |
3161 |
18.15 |
68.41 |
0.69 |
0.82 |
3 |
A' |
3094 |
3094 |
15.34 |
91.46 |
0.06 |
0.10 |
4 |
A' |
3089 |
3089 |
0.79 |
188.23 |
0.00 |
0.01 |
5 |
A' |
3077 |
3077 |
13.87 |
181.37 |
0.00 |
0.01 |
6 |
A' |
1847 |
1847 |
289.60 |
7.14 |
0.30 |
0.46 |
7 |
A' |
1501 |
1501 |
6.75 |
1.31 |
0.75 |
0.86 |
8 |
A' |
1474 |
1474 |
3.57 |
6.12 |
0.75 |
0.86 |
9 |
A' |
1447 |
1447 |
15.99 |
4.73 |
0.64 |
0.78 |
10 |
A' |
1426 |
1426 |
14.35 |
1.58 |
0.59 |
0.74 |
11 |
A' |
1390 |
1390 |
137.71 |
0.21 |
0.73 |
0.85 |
12 |
A' |
1367 |
1367 |
15.98 |
0.58 |
0.25 |
0.40 |
13 |
A' |
1296 |
1296 |
354.85 |
0.86 |
0.68 |
0.81 |
14 |
A' |
1146 |
1146 |
21.31 |
8.59 |
0.11 |
0.20 |
15 |
A' |
1114 |
1114 |
72.26 |
2.18 |
0.57 |
0.73 |
16 |
A' |
1011 |
1011 |
8.61 |
1.32 |
0.16 |
0.28 |
17 |
A' |
973 |
973 |
5.17 |
2.76 |
0.16 |
0.27 |
18 |
A' |
878 |
878 |
7.28 |
5.88 |
0.21 |
0.34 |
19 |
A' |
649 |
649 |
8.87 |
7.54 |
0.20 |
0.34 |
20 |
A' |
431 |
431 |
0.99 |
0.23 |
0.68 |
0.81 |
21 |
A' |
379 |
379 |
9.66 |
3.09 |
0.21 |
0.35 |
22 |
A' |
201 |
201 |
5.70 |
0.41 |
0.60 |
0.75 |
23 |
A" |
3166 |
3166 |
30.69 |
17.04 |
0.75 |
0.86 |
24 |
A" |
3165 |
3165 |
2.23 |
50.38 |
0.75 |
0.86 |
25 |
A" |
3137 |
3137 |
4.14 |
81.04 |
0.75 |
0.86 |
26 |
A" |
1463 |
1463 |
7.35 |
4.82 |
0.75 |
0.86 |
27 |
A" |
1453 |
1453 |
8.38 |
4.16 |
0.75 |
0.86 |
28 |
A" |
1290 |
1290 |
1.29 |
3.72 |
0.75 |
0.86 |
29 |
A" |
1174 |
1174 |
3.71 |
0.24 |
0.75 |
0.86 |
30 |
A" |
1056 |
1056 |
6.62 |
0.07 |
0.75 |
0.86 |
31 |
A" |
804 |
804 |
0.73 |
0.20 |
0.75 |
0.86 |
32 |
A" |
608 |
608 |
5.01 |
0.35 |
0.75 |
0.86 |
33 |
A" |
259 |
259 |
1.06 |
0.01 |
0.75 |
0.86 |
34 |
A" |
154 |
154 |
4.74 |
0.03 |
0.75 |
0.86 |
35 |
A" |
80 |
80 |
0.24 |
0.20 |
0.75 |
0.86 |
36 |
A" |
57 |
57 |
0.42 |
0.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 26012.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 26012.9 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 M06-2X/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.663 |
|
|
|
2 |
C |
0.313 |
|
|
|
3 |
O |
-0.515 |
|
|
|
4 |
O |
-0.483 |
|
|
|
5 |
C |
1.206 |
|
|
|
6 |
C |
0.690 |
|
|
|
7 |
H |
-0.193 |
|
|
|
8 |
H |
-0.130 |
|
|
|
9 |
H |
-0.130 |
|
|
|
10 |
H |
-0.413 |
|
|
|
11 |
H |
-0.413 |
|
|
|
12 |
H |
-0.178 |
|
|
|
13 |
H |
-0.208 |
|
|
|
14 |
H |
-0.208 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.214 |
2.022 |
0.000 |
2.033 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.547 |
-1.017 |
0.000 |
y |
-1.017 |
-43.262 |
0.000 |
z |
0.000 |
0.000 |
-35.852 |
|
Traceless |
| x | y | z |
x |
9.009 |
-1.017 |
0.000 |
y |
-1.017 |
-10.062 |
0.000 |
z |
0.000 |
0.000 |
1.053 |
|
Polar |
3z2-r2 | 2.106 |
x2-y2 | 12.714 |
xy | -1.017 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.134 |
0.567 |
0.000 |
y |
0.567 |
8.801 |
0.000 |
z |
0.000 |
0.000 |
6.938 |
<r2> (average value of r
2) Å
2
<r2> |
200.587 |
(<r2>)1/2 |
14.163 |