Vibrational Frequencies calculated at PBEPBEultrafine/6-31+G**
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 |
3632 |
3590 |
40.49 |
|
|
|
2 |
A |
3057 |
3023 |
30.55 |
|
|
|
3 |
A |
3051 |
3016 |
51.16 |
|
|
|
4 |
A |
3029 |
2994 |
0.01 |
|
|
|
5 |
A |
3006 |
2972 |
1.91 |
|
|
|
6 |
A |
2994 |
2960 |
21.99 |
|
|
|
7 |
A |
2973 |
2939 |
8.87 |
|
|
|
8 |
A |
2971 |
2937 |
27.87 |
|
|
|
9 |
A |
1761 |
1741 |
277.25 |
|
|
|
10 |
A |
1462 |
1445 |
8.25 |
|
|
|
11 |
A |
1457 |
1440 |
10.08 |
|
|
|
12 |
A |
1446 |
1430 |
3.36 |
|
|
|
13 |
A |
1409 |
1393 |
16.46 |
|
|
|
14 |
A |
1370 |
1355 |
12.18 |
|
|
|
15 |
A |
1368 |
1352 |
47.72 |
|
|
|
16 |
A |
1306 |
1291 |
28.95 |
|
|
|
17 |
A |
1281 |
1267 |
0.03 |
|
|
|
18 |
A |
1236 |
1222 |
1.17 |
|
|
|
19 |
A |
1208 |
1194 |
0.06 |
|
|
|
20 |
A |
1125 |
1112 |
145.29 |
|
|
|
21 |
A |
1083 |
1070 |
1.12 |
|
|
|
22 |
A |
1078 |
1066 |
112.25 |
|
|
|
23 |
A |
1033 |
1021 |
18.02 |
|
|
|
24 |
A |
914 |
903 |
8.94 |
|
|
|
25 |
A |
856 |
846 |
1.01 |
|
|
|
26 |
A |
843 |
833 |
9.78 |
|
|
|
27 |
A |
728 |
720 |
15.36 |
|
|
|
28 |
A |
645 |
638 |
82.71 |
|
|
|
29 |
A |
608 |
601 |
23.16 |
|
|
|
30 |
A |
507 |
501 |
23.75 |
|
|
|
31 |
A |
436 |
431 |
15.19 |
|
|
|
32 |
A |
335 |
331 |
2.79 |
|
|
|
33 |
A |
241 |
238 |
0.10 |
|
|
|
34 |
A |
171 |
169 |
2.05 |
|
|
|
35 |
A |
95 |
94 |
0.21 |
|
|
|
36 |
A |
34 |
33 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25373.0 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 25083.7 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 PBEPBEultrafine/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.426 |
|
|
|
2 |
C |
-0.390 |
|
|
|
3 |
C |
-0.173 |
|
|
|
4 |
C |
-0.671 |
|
|
|
5 |
O |
-0.402 |
|
|
|
6 |
O |
-0.425 |
|
|
|
7 |
H |
0.198 |
|
|
|
8 |
H |
0.198 |
|
|
|
9 |
H |
0.184 |
|
|
|
10 |
H |
0.184 |
|
|
|
11 |
H |
0.174 |
|
|
|
12 |
H |
0.169 |
|
|
|
13 |
H |
0.169 |
|
|
|
14 |
H |
0.360 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.494 |
1.447 |
-0.000 |
1.529 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.041 |
1.674 |
0.000 |
y |
1.674 |
-42.628 |
0.001 |
z |
0.000 |
0.001 |
-36.705 |
|
Traceless |
| x | y | z |
x |
6.626 |
1.674 |
0.000 |
y |
1.674 |
-7.755 |
0.001 |
z |
0.000 |
0.001 |
1.129 |
|
Polar |
3z2-r2 | 2.258 |
x2-y2 | 9.587 |
xy | 1.674 |
xz | 0.000 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.253 |
-0.020 |
0.000 |
y |
-0.020 |
8.772 |
0.000 |
z |
0.000 |
0.000 |
6.635 |
<r2> (average value of r
2) Å
2
<r2> |
216.618 |
(<r2>)1/2 |
14.718 |