Vibrational Frequencies calculated at B3PW91/3-21G*
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 |
3558 |
3413 |
5.37 |
|
|
|
2 |
A |
3306 |
3172 |
212.25 |
|
|
|
3 |
A |
3131 |
3004 |
23.27 |
|
|
|
4 |
A |
3088 |
2962 |
60.94 |
|
|
|
5 |
A |
3072 |
2947 |
39.05 |
|
|
|
6 |
A |
3057 |
2932 |
34.77 |
|
|
|
7 |
A |
3014 |
2892 |
46.29 |
|
|
|
8 |
A |
2938 |
2818 |
94.83 |
|
|
|
9 |
A |
1587 |
1522 |
19.84 |
|
|
|
10 |
A |
1569 |
1505 |
7.98 |
|
|
|
11 |
A |
1550 |
1487 |
101.68 |
|
|
|
12 |
A |
1512 |
1451 |
8.14 |
|
|
|
13 |
A |
1451 |
1392 |
4.12 |
|
|
|
14 |
A |
1419 |
1361 |
6.39 |
|
|
|
15 |
A |
1405 |
1348 |
3.02 |
|
|
|
16 |
A |
1328 |
1274 |
21.50 |
|
|
|
17 |
A |
1301 |
1248 |
3.06 |
|
|
|
18 |
A |
1232 |
1182 |
30.01 |
|
|
|
19 |
A |
1218 |
1168 |
23.82 |
|
|
|
20 |
A |
1138 |
1092 |
20.55 |
|
|
|
21 |
A |
1071 |
1027 |
73.26 |
|
|
|
22 |
A |
1063 |
1020 |
17.13 |
|
|
|
23 |
A |
966 |
927 |
3.42 |
|
|
|
24 |
A |
931 |
893 |
2.64 |
|
|
|
25 |
A |
908 |
871 |
30.01 |
|
|
|
26 |
A |
825 |
792 |
5.01 |
|
|
|
27 |
A |
754 |
723 |
156.91 |
|
|
|
28 |
A |
511 |
491 |
3.72 |
|
|
|
29 |
A |
384 |
368 |
2.40 |
|
|
|
30 |
A |
350 |
336 |
9.39 |
|
|
|
31 |
A |
292 |
280 |
99.70 |
|
|
|
32 |
A |
285 |
273 |
17.39 |
|
|
|
33 |
A |
109 |
105 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25159.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 24138.4 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.495 |
|
|
|
2 |
C |
-0.186 |
|
|
|
3 |
C |
-0.149 |
|
|
|
4 |
H |
0.245 |
|
|
|
5 |
H |
0.212 |
|
|
|
6 |
O |
-0.562 |
|
|
|
7 |
O |
-0.599 |
|
|
|
8 |
H |
0.369 |
|
|
|
9 |
H |
0.365 |
|
|
|
10 |
H |
0.214 |
|
|
|
11 |
H |
0.205 |
|
|
|
12 |
H |
0.167 |
|
|
|
13 |
H |
0.215 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.658 |
1.568 |
1.370 |
4.209 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.157 |
-5.158 |
1.668 |
y |
-5.158 |
-30.181 |
-1.539 |
z |
1.668 |
-1.539 |
-31.305 |
|
Traceless |
| x | y | z |
x |
0.586 |
-5.158 |
1.668 |
y |
-5.158 |
0.550 |
-1.539 |
z |
1.668 |
-1.539 |
-1.136 |
|
Polar |
3z2-r2 | -2.272 |
x2-y2 | 0.024 |
xy | -5.158 |
xz | 1.668 |
yz | -1.539 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.065 |
-0.292 |
0.191 |
y |
-0.292 |
5.773 |
0.051 |
z |
0.191 |
0.051 |
4.767 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |