Vibrational Frequencies calculated at B3LYPultrafine_cp_opt/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 |
3869 |
3753 |
87.34 |
|
|
|
2 |
A |
3638 |
3529 |
466.55 |
|
|
|
3 |
A |
3121 |
3027 |
15.03 |
|
|
|
4 |
A |
3120 |
3026 |
18.56 |
|
|
|
5 |
A |
3037 |
2946 |
0.02 |
|
|
|
6 |
A |
3032 |
2941 |
96.42 |
|
|
|
7 |
A |
2991 |
2901 |
67.24 |
|
|
|
8 |
A |
2983 |
2893 |
46.19 |
|
|
|
9 |
A |
1646 |
1597 |
42.70 |
|
|
|
10 |
A |
1512 |
1467 |
3.58 |
|
|
|
11 |
A |
1497 |
1452 |
11.94 |
|
|
|
12 |
A |
1494 |
1449 |
14.77 |
|
|
|
13 |
A |
1488 |
1444 |
0.67 |
|
|
|
14 |
A |
1485 |
1440 |
0.09 |
|
|
|
15 |
A |
1461 |
1417 |
1.12 |
|
|
|
16 |
A |
1271 |
1232 |
6.96 |
|
|
|
17 |
A |
1193 |
1157 |
5.95 |
|
|
|
18 |
A |
1186 |
1150 |
75.34 |
|
|
|
19 |
A |
1162 |
1127 |
0.02 |
|
|
|
20 |
A |
1109 |
1076 |
68.35 |
|
|
|
21 |
A |
925 |
898 |
53.34 |
|
|
|
22 |
A |
629 |
610 |
51.02 |
|
|
|
23 |
A |
414 |
401 |
7.55 |
|
|
|
24 |
A |
336 |
326 |
82.71 |
|
|
|
25 |
A |
241 |
233 |
13.82 |
|
|
|
26 |
A |
198 |
192 |
0.00 |
|
|
|
27 |
A |
149 |
145 |
2.72 |
|
|
|
28 |
A |
116 |
112 |
101.01 |
|
|
|
29 |
A |
43 |
41 |
7.06 |
|
|
|
30 |
A |
39 |
38 |
7.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22690.3 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 22009.6 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 B3LYPultrafine_cp_opt/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.000 |
|
|
|
2 |
O |
0.000 |
|
|
|
3 |
O |
-0.446 |
|
|
|
4 |
C |
-0.534 |
|
|
|
5 |
C |
-0.534 |
|
|
|
6 |
H |
0.000 |
|
|
|
7 |
H |
0.250 |
|
|
|
8 |
H |
0.259 |
|
|
|
9 |
H |
0.249 |
|
|
|
10 |
H |
0.259 |
|
|
|
11 |
H |
0.250 |
|
|
|
12 |
H |
0.249 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.748 |
0.000 |
-1.012 |
2.928 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.244 |
-0.001 |
-0.023 |
y |
-0.001 |
-17.630 |
-0.000 |
z |
-0.023 |
-0.000 |
-20.641 |
|
Traceless |
| x | y | z |
x |
-0.109 |
-0.001 |
-0.023 |
y |
-0.001 |
2.312 |
-0.000 |
z |
-0.023 |
-0.000 |
-2.204 |
|
Polar |
3z2-r2 | -4.407 |
x2-y2 | -1.614 |
xy | -0.001 |
xz | -0.023 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.756 |
0.001 |
-0.045 |
y |
0.001 |
5.858 |
0.000 |
z |
-0.045 |
0.000 |
4.691 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |