Vibrational Frequencies calculated at B1B95/CEP-31G*
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 |
3688 |
13.75 |
|
|
|
2 |
A |
3175 |
3039 |
91.46 |
|
|
|
3 |
A |
3152 |
3018 |
28.23 |
|
|
|
4 |
A |
3117 |
2984 |
17.61 |
|
|
|
5 |
A |
3107 |
2974 |
33.88 |
|
|
|
6 |
A |
3085 |
2953 |
23.85 |
|
|
|
7 |
A |
1510 |
1445 |
13.11 |
|
|
|
8 |
A |
1473 |
1410 |
7.39 |
|
|
|
9 |
A |
1423 |
1362 |
89.74 |
|
|
|
10 |
A |
1324 |
1267 |
2.99 |
|
|
|
11 |
A |
1256 |
1202 |
23.32 |
|
|
|
12 |
A |
1192 |
1141 |
10.24 |
|
|
|
13 |
A |
1162 |
1112 |
116.35 |
|
|
|
14 |
A |
1055 |
1010 |
40.22 |
|
|
|
15 |
A |
997 |
955 |
6.18 |
|
|
|
16 |
A |
908 |
869 |
4.31 |
|
|
|
17 |
A |
744 |
712 |
4.35 |
|
|
|
18 |
A |
587 |
562 |
3.63 |
|
|
|
19 |
A |
439 |
420 |
4.48 |
|
|
|
20 |
A |
186 |
178 |
2.19 |
|
|
|
21 |
A |
3153 |
3018 |
29.73 |
|
|
|
22 |
A |
3081 |
2950 |
50.43 |
|
|
|
23 |
A |
1464 |
1402 |
1.96 |
|
|
|
24 |
A |
1287 |
1232 |
0.45 |
|
|
|
25 |
A |
1237 |
1184 |
0.91 |
|
|
|
26 |
A |
1230 |
1177 |
0.00 |
|
|
|
27 |
A |
1176 |
1126 |
0.00 |
|
|
|
28 |
A |
1056 |
1011 |
12.47 |
|
|
|
29 |
A |
947 |
906 |
4.18 |
|
|
|
30 |
A |
935 |
895 |
2.46 |
|
|
|
31 |
A |
759 |
726 |
3.57 |
|
|
|
32 |
A |
399 |
382 |
51.98 |
|
|
|
33 |
A |
298 |
285 |
69.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25381.9 cm
-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 24295.6 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 B1B95/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.128 |
|
|
|
2 |
C |
-0.285 |
|
|
|
3 |
C |
-0.285 |
|
|
|
4 |
C |
-0.327 |
|
|
|
5 |
O |
-0.406 |
|
|
|
6 |
H |
0.148 |
|
|
|
7 |
H |
0.201 |
|
|
|
8 |
H |
0.097 |
|
|
|
9 |
H |
0.201 |
|
|
|
10 |
H |
0.097 |
|
|
|
11 |
H |
0.124 |
|
|
|
12 |
H |
0.192 |
|
|
|
13 |
H |
0.369 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.351 |
-1.756 |
0.000 |
1.791 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.592 |
1.413 |
0.000 |
y |
1.413 |
-36.458 |
0.000 |
z |
0.000 |
0.000 |
-31.726 |
|
Traceless |
| x | y | z |
x |
7.500 |
1.413 |
0.000 |
y |
1.413 |
-7.299 |
0.000 |
z |
0.000 |
0.000 |
-0.201 |
|
Polar |
3z2-r2 | -0.402 |
x2-y2 | 9.867 |
xy | 1.413 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.236 |
-0.547 |
0.000 |
y |
-0.547 |
6.732 |
0.000 |
z |
0.000 |
0.000 |
6.538 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |