Vibrational Frequencies calculated at B3LYPultrafine/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 |
3108 |
3007 |
26.37 |
|
|
|
2 |
A |
3106 |
3005 |
15.61 |
|
|
|
3 |
A |
3103 |
3002 |
41.02 |
|
|
|
4 |
A |
3096 |
2995 |
0.27 |
|
|
|
5 |
A |
3044 |
2945 |
6.45 |
|
|
|
6 |
A |
3037 |
2938 |
12.81 |
|
|
|
7 |
A |
3032 |
2934 |
14.58 |
|
|
|
8 |
A |
1732 |
1675 |
280.59 |
|
|
|
9 |
A |
1509 |
1460 |
6.95 |
|
|
|
10 |
A |
1496 |
1447 |
7.10 |
|
|
|
11 |
A |
1487 |
1439 |
0.31 |
|
|
|
12 |
A |
1483 |
1435 |
0.93 |
|
|
|
13 |
A |
1422 |
1376 |
8.39 |
|
|
|
14 |
A |
1407 |
1361 |
14.39 |
|
|
|
15 |
A |
1370 |
1325 |
32.57 |
|
|
|
16 |
A |
1370 |
1325 |
5.06 |
|
|
|
17 |
A |
1208 |
1169 |
15.48 |
|
|
|
18 |
A |
1158 |
1121 |
19.63 |
|
|
|
19 |
A |
1154 |
1117 |
11.00 |
|
|
|
20 |
A |
970 |
938 |
6.97 |
|
|
|
21 |
A |
947 |
917 |
0.12 |
|
|
|
22 |
A |
939 |
909 |
0.43 |
|
|
|
23 |
A |
888 |
859 |
70.89 |
|
|
|
24 |
A |
787 |
762 |
521.14 |
|
|
|
25 |
A |
611 |
591 |
21.50 |
|
|
|
26 |
A |
478 |
463 |
8.29 |
|
|
|
27 |
A |
427 |
413 |
4.34 |
|
|
|
28 |
A |
322 |
312 |
3.03 |
|
|
|
29 |
A |
286 |
277 |
1.23 |
|
|
|
30 |
A |
221 |
214 |
1.36 |
|
|
|
31 |
A |
211 |
204 |
0.03 |
|
|
|
32 |
A |
181 |
175 |
0.29 |
|
|
|
33 |
A |
29 |
28 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22809.0 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 22067.7 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.326 |
|
|
|
2 |
C |
0.800 |
|
|
|
3 |
H |
0.215 |
|
|
|
4 |
H |
0.197 |
|
|
|
5 |
H |
0.154 |
|
|
|
6 |
C |
-0.804 |
|
|
|
7 |
H |
0.215 |
|
|
|
8 |
H |
0.154 |
|
|
|
9 |
H |
0.197 |
|
|
|
10 |
C |
-0.804 |
|
|
|
11 |
O |
-0.425 |
|
|
|
12 |
O |
-0.363 |
|
|
|
13 |
N |
0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.752 |
0.000 |
-0.825 |
2.873 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.398 |
0.000 |
0.263 |
y |
0.000 |
-35.263 |
0.000 |
z |
0.263 |
0.000 |
-37.604 |
|
Traceless |
| x | y | z |
x |
-2.964 |
0.000 |
0.263 |
y |
0.000 |
3.238 |
0.000 |
z |
0.263 |
0.000 |
-0.274 |
|
Polar |
3z2-r2 | -0.547 |
x2-y2 | -4.135 |
xy | 0.000 |
xz | 0.263 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.353 |
0.000 |
0.047 |
y |
0.000 |
7.782 |
0.000 |
z |
0.047 |
0.000 |
7.272 |
<r2> (average value of r
2) Å
2
<r2> |
193.109 |
(<r2>)1/2 |
13.896 |