Vibrational Frequencies calculated at M06-2X/daug-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' |
3198 |
3198 |
3.39 |
51.32 |
0.66 |
0.80 |
2 |
A' |
3151 |
3151 |
15.64 |
61.05 |
0.68 |
0.81 |
3 |
A' |
3088 |
3088 |
1.62 |
138.83 |
0.00 |
0.00 |
4 |
A' |
3084 |
3084 |
12.56 |
107.65 |
0.04 |
0.09 |
5 |
A' |
3075 |
3075 |
11.80 |
185.31 |
0.00 |
0.00 |
6 |
A' |
1848 |
1848 |
298.00 |
7.75 |
0.27 |
0.42 |
7 |
A' |
1528 |
1528 |
6.22 |
1.21 |
0.75 |
0.86 |
8 |
A' |
1503 |
1503 |
2.90 |
6.50 |
0.75 |
0.86 |
9 |
A' |
1476 |
1476 |
14.31 |
5.40 |
0.63 |
0.78 |
10 |
A' |
1440 |
1440 |
10.02 |
0.88 |
0.61 |
0.76 |
11 |
A' |
1410 |
1410 |
79.26 |
0.16 |
0.75 |
0.86 |
12 |
A' |
1394 |
1394 |
25.88 |
0.61 |
0.34 |
0.51 |
13 |
A' |
1303 |
1303 |
415.84 |
0.84 |
0.66 |
0.79 |
14 |
A' |
1151 |
1151 |
22.36 |
7.94 |
0.11 |
0.19 |
15 |
A' |
1111 |
1111 |
79.64 |
1.98 |
0.59 |
0.74 |
16 |
A' |
1021 |
1021 |
7.96 |
1.56 |
0.15 |
0.27 |
17 |
A' |
972 |
972 |
4.56 |
2.41 |
0.18 |
0.31 |
18 |
A' |
883 |
883 |
8.68 |
6.45 |
0.20 |
0.33 |
19 |
A' |
651 |
651 |
8.33 |
7.40 |
0.21 |
0.34 |
20 |
A' |
435 |
435 |
0.93 |
0.21 |
0.67 |
0.81 |
21 |
A' |
380 |
380 |
9.38 |
3.12 |
0.21 |
0.35 |
22 |
A' |
201 |
201 |
5.58 |
0.38 |
0.59 |
0.74 |
23 |
A" |
3155 |
3155 |
5.26 |
51.74 |
0.75 |
0.86 |
24 |
A" |
3155 |
3155 |
21.30 |
11.26 |
0.75 |
0.86 |
25 |
A" |
3122 |
3122 |
4.84 |
68.51 |
0.75 |
0.86 |
26 |
A" |
1490 |
1490 |
6.69 |
4.89 |
0.75 |
0.86 |
27 |
A" |
1482 |
1482 |
7.80 |
4.17 |
0.75 |
0.86 |
28 |
A" |
1311 |
1311 |
1.43 |
3.74 |
0.75 |
0.86 |
29 |
A" |
1186 |
1186 |
4.05 |
0.27 |
0.75 |
0.86 |
30 |
A" |
1073 |
1073 |
6.62 |
0.04 |
0.75 |
0.86 |
31 |
A" |
815 |
815 |
0.59 |
0.18 |
0.75 |
0.86 |
32 |
A" |
615 |
615 |
5.80 |
0.34 |
0.75 |
0.86 |
33 |
A" |
262 |
262 |
1.00 |
0.01 |
0.75 |
0.86 |
34 |
A" |
152 |
152 |
4.69 |
0.02 |
0.75 |
0.86 |
35 |
A" |
82 |
82 |
0.20 |
0.18 |
0.75 |
0.86 |
36 |
A" |
61 |
61 |
0.51 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 26130.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 26130.7 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.024 |
|
|
|
2 |
C |
1.245 |
|
|
|
3 |
O |
0.260 |
|
|
|
4 |
O |
-1.521 |
|
|
|
5 |
C |
-1.116 |
|
|
|
6 |
C |
-1.138 |
|
|
|
7 |
H |
0.373 |
|
|
|
8 |
H |
0.268 |
|
|
|
9 |
H |
0.268 |
|
|
|
10 |
H |
0.612 |
|
|
|
11 |
H |
0.612 |
|
|
|
12 |
H |
0.335 |
|
|
|
13 |
H |
0.414 |
|
|
|
14 |
H |
0.414 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.227 |
2.044 |
0.000 |
2.057 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.487 |
-1.021 |
0.000 |
y |
-1.021 |
-43.233 |
0.000 |
z |
0.000 |
0.000 |
-35.815 |
|
Traceless |
| x | y | z |
x |
9.037 |
-1.021 |
0.000 |
y |
-1.021 |
-10.082 |
0.000 |
z |
0.000 |
0.000 |
1.045 |
|
Polar |
3z2-r2 | 2.090 |
x2-y2 | 12.747 |
xy | -1.021 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.982 |
0.566 |
0.000 |
y |
0.566 |
8.692 |
0.000 |
z |
0.000 |
0.000 |
6.846 |
<r2> (average value of r
2) Å
2
<r2> |
199.850 |
(<r2>)1/2 |
14.137 |