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 |
A1 |
3270 |
3137 |
4.86 |
|
|
|
2 |
A1 |
3180 |
3051 |
16.72 |
|
|
|
3 |
A1 |
1616 |
1550 |
0.22 |
|
|
|
4 |
A1 |
1171 |
1123 |
7.64 |
|
|
|
5 |
A1 |
1044 |
1001 |
5.19 |
|
|
|
6 |
A1 |
941 |
903 |
8.16 |
|
|
|
7 |
A1 |
848 |
814 |
0.47 |
|
|
|
8 |
A1 |
827 |
793 |
87.22 |
|
|
|
9 |
A1 |
394 |
378 |
4.91 |
|
|
|
10 |
A2 |
3229 |
3098 |
0.00 |
|
|
|
11 |
A2 |
1285 |
1233 |
0.00 |
|
|
|
12 |
A2 |
1204 |
1156 |
0.00 |
|
|
|
13 |
A2 |
966 |
926 |
0.00 |
|
|
|
14 |
A2 |
926 |
889 |
0.00 |
|
|
|
15 |
A2 |
812 |
779 |
0.00 |
|
|
|
16 |
A2 |
354 |
339 |
0.00 |
|
|
|
17 |
B1 |
3265 |
3133 |
31.06 |
|
|
|
18 |
B1 |
1589 |
1524 |
5.58 |
|
|
|
19 |
B1 |
1200 |
1151 |
0.01 |
|
|
|
20 |
B1 |
1104 |
1059 |
0.42 |
|
|
|
21 |
B1 |
981 |
941 |
1.88 |
|
|
|
22 |
B1 |
745 |
715 |
65.55 |
|
|
|
23 |
B2 |
3232 |
3100 |
14.85 |
|
|
|
24 |
B2 |
3170 |
3041 |
7.54 |
|
|
|
25 |
B2 |
1302 |
1249 |
36.84 |
|
|
|
26 |
B2 |
1146 |
1099 |
13.30 |
|
|
|
27 |
B2 |
986 |
946 |
5.87 |
|
|
|
28 |
B2 |
966 |
927 |
1.25 |
|
|
|
29 |
B2 |
839 |
805 |
11.00 |
|
|
|
30 |
B2 |
496 |
476 |
5.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21543.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 20668.8 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 |
-0.335 |
|
|
|
2 |
C |
-0.335 |
|
|
|
3 |
H |
0.218 |
|
|
|
4 |
H |
0.218 |
|
|
|
5 |
C |
-0.141 |
|
|
|
6 |
C |
-0.141 |
|
|
|
7 |
C |
-0.141 |
|
|
|
8 |
C |
-0.141 |
|
|
|
9 |
H |
0.199 |
|
|
|
10 |
H |
0.199 |
|
|
|
11 |
H |
0.199 |
|
|
|
12 |
H |
0.199 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.050 |
0.050 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.156 |
0.000 |
0.000 |
y |
0.000 |
-32.554 |
0.000 |
z |
0.000 |
0.000 |
-35.822 |
|
Traceless |
| x | y | z |
x |
-0.968 |
0.000 |
0.000 |
y |
0.000 |
2.935 |
0.000 |
z |
0.000 |
0.000 |
-1.967 |
|
Polar |
3z2-r2 | -3.934 |
x2-y2 | -2.602 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.634 |
0.000 |
0.000 |
y |
0.000 |
8.857 |
0.000 |
z |
0.000 |
0.000 |
5.188 |
<r2> (average value of r
2) Å
2
<r2> |
119.171 |
(<r2>)1/2 |
10.917 |