Vibrational Frequencies calculated at M06-2X/STO-3G
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 |
3853 |
3853 |
5.92 |
|
|
|
2 |
A |
3761 |
3761 |
2.45 |
|
|
|
3 |
A |
3693 |
3693 |
135.04 |
|
|
|
4 |
A |
3581 |
3581 |
3.97 |
|
|
|
5 |
A |
3471 |
3471 |
2.30 |
|
|
|
6 |
A |
3424 |
3424 |
1.90 |
|
|
|
7 |
A |
3317 |
3317 |
17.64 |
|
|
|
8 |
A |
1921 |
1921 |
66.22 |
|
|
|
9 |
A |
1870 |
1870 |
11.21 |
|
|
|
10 |
A |
1717 |
1717 |
83.96 |
|
|
|
11 |
A |
1684 |
1684 |
3.48 |
|
|
|
12 |
A |
1531 |
1531 |
26.55 |
|
|
|
13 |
A |
1523 |
1523 |
3.53 |
|
|
|
14 |
A |
1495 |
1495 |
1.79 |
|
|
|
15 |
A |
1427 |
1427 |
10.72 |
|
|
|
16 |
A |
1344 |
1344 |
1.68 |
|
|
|
17 |
A |
1314 |
1314 |
18.49 |
|
|
|
18 |
A |
1280 |
1280 |
96.42 |
|
|
|
19 |
A |
1233 |
1233 |
18.01 |
|
|
|
20 |
A |
1174 |
1174 |
20.53 |
|
|
|
21 |
A |
1084 |
1084 |
25.75 |
|
|
|
22 |
A |
1057 |
1057 |
2.93 |
|
|
|
23 |
A |
970 |
970 |
94.71 |
|
|
|
24 |
A |
824 |
824 |
9.45 |
|
|
|
25 |
A |
743 |
743 |
147.48 |
|
|
|
26 |
A |
693 |
693 |
4.47 |
|
|
|
27 |
A |
656 |
656 |
78.61 |
|
|
|
28 |
A |
571 |
571 |
10.57 |
|
|
|
29 |
A |
521 |
521 |
49.36 |
|
|
|
30 |
A |
420 |
420 |
6.80 |
|
|
|
31 |
A |
337 |
337 |
2.26 |
|
|
|
32 |
A |
290 |
290 |
5.15 |
|
|
|
33 |
A |
273 |
273 |
38.98 |
|
|
|
34 |
A |
219 |
219 |
22.00 |
|
|
|
35 |
A |
165 |
165 |
0.90 |
|
|
|
36 |
A |
65 |
65 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26750.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 26750.6 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.227 |
|
|
|
2 |
O |
-0.241 |
|
|
|
3 |
O |
-0.231 |
|
|
|
4 |
C |
-0.013 |
|
|
|
5 |
C |
-0.040 |
|
|
|
6 |
O |
-0.288 |
|
|
|
7 |
N |
-0.368 |
|
|
|
8 |
H |
0.218 |
|
|
|
9 |
H |
0.094 |
|
|
|
10 |
H |
0.051 |
|
|
|
11 |
H |
0.083 |
|
|
|
12 |
H |
0.192 |
|
|
|
13 |
H |
0.166 |
|
|
|
14 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.346 |
-0.955 |
0.868 |
3.587 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.861 |
-3.810 |
0.139 |
y |
-3.810 |
-42.234 |
0.902 |
z |
0.139 |
0.902 |
-35.712 |
|
Traceless |
| x | y | z |
x |
-0.888 |
-3.810 |
0.139 |
y |
-3.810 |
-4.447 |
0.902 |
z |
0.139 |
0.902 |
5.335 |
|
Polar |
3z2-r2 | 10.671 |
x2-y2 | 2.373 |
xy | -3.810 |
xz | 0.139 |
yz | 0.902 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.063 |
0.060 |
0.124 |
y |
0.060 |
4.653 |
-0.015 |
z |
0.124 |
-0.015 |
2.764 |
<r2> (average value of r
2) Å
2
<r2> |
217.508 |
(<r2>)1/2 |
14.748 |