Vibrational Frequencies calculated at B1B95/6-31G**
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' |
3753 |
3584 |
53.43 |
|
|
|
2 |
A' |
3178 |
3035 |
19.48 |
|
|
|
3 |
A' |
3097 |
2957 |
18.01 |
|
|
|
4 |
A' |
3089 |
2949 |
11.57 |
|
|
|
5 |
A' |
1889 |
1804 |
265.55 |
|
|
|
6 |
A' |
1528 |
1459 |
13.33 |
|
|
|
7 |
A' |
1489 |
1422 |
14.67 |
|
|
|
8 |
A' |
1451 |
1386 |
35.99 |
|
|
|
9 |
A' |
1435 |
1370 |
41.80 |
|
|
|
10 |
A' |
1329 |
1269 |
1.63 |
|
|
|
11 |
A' |
1204 |
1149 |
252.06 |
|
|
|
12 |
A' |
1109 |
1059 |
31.48 |
|
|
|
13 |
A' |
1026 |
979 |
3.66 |
|
|
|
14 |
A' |
837 |
799 |
12.82 |
|
|
|
15 |
A' |
618 |
590 |
23.05 |
|
|
|
16 |
A' |
467 |
446 |
22.29 |
|
|
|
17 |
A' |
238 |
227 |
3.20 |
|
|
|
18 |
A" |
3183 |
3039 |
18.74 |
|
|
|
19 |
A" |
3126 |
2985 |
3.92 |
|
|
|
20 |
A" |
1520 |
1452 |
7.08 |
|
|
|
21 |
A" |
1293 |
1234 |
0.07 |
|
|
|
22 |
A" |
1120 |
1069 |
0.55 |
|
|
|
23 |
A" |
819 |
782 |
23.49 |
|
|
|
24 |
A" |
683 |
652 |
99.15 |
|
|
|
25 |
A" |
524 |
500 |
20.89 |
|
|
|
26 |
A" |
192 |
184 |
0.01 |
|
|
|
27 |
A" |
37 |
35 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20116.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 19207.2 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.582 |
|
|
|
2 |
C |
-0.399 |
|
|
|
3 |
C |
-0.488 |
|
|
|
4 |
O |
-0.582 |
|
|
|
5 |
O |
-0.463 |
|
|
|
6 |
H |
0.199 |
|
|
|
7 |
H |
0.199 |
|
|
|
8 |
H |
0.164 |
|
|
|
9 |
H |
0.182 |
|
|
|
10 |
H |
0.182 |
|
|
|
11 |
H |
0.422 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.450 |
-0.185 |
0.000 |
1.462 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.156 |
-0.341 |
0.000 |
y |
-0.341 |
-24.677 |
0.000 |
z |
0.000 |
0.000 |
-28.910 |
|
Traceless |
| x | y | z |
x |
-7.362 |
-0.341 |
0.000 |
y |
-0.341 |
6.856 |
0.000 |
z |
0.000 |
0.000 |
0.506 |
|
Polar |
3z2-r2 | 1.012 |
x2-y2 | -9.479 |
xy | -0.341 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.774 |
-0.079 |
0.000 |
y |
-0.079 |
6.277 |
0.000 |
z |
0.000 |
0.000 |
4.123 |
<r2> (average value of r
2) Å
2
<r2> |
122.504 |
(<r2>)1/2 |
11.068 |