Vibrational Frequencies calculated at B3LYPultrafine/6-31G(2df,p)
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 |
3216 |
3104 |
8.90 |
272.26 |
0.04 |
0.07 |
2 |
A1 |
3102 |
2993 |
35.33 |
140.46 |
0.14 |
0.24 |
3 |
A1 |
1634 |
1577 |
0.04 |
29.09 |
0.05 |
0.10 |
4 |
A1 |
1184 |
1143 |
3.83 |
18.34 |
0.22 |
0.36 |
5 |
A1 |
1039 |
1003 |
2.84 |
14.88 |
0.73 |
0.84 |
6 |
A1 |
945 |
912 |
6.66 |
13.00 |
0.23 |
0.37 |
7 |
A1 |
874 |
844 |
0.18 |
6.63 |
0.72 |
0.84 |
8 |
A1 |
824 |
795 |
55.79 |
6.23 |
0.09 |
0.16 |
9 |
A1 |
392 |
378 |
2.74 |
10.76 |
0.63 |
0.77 |
10 |
A2 |
3180 |
3069 |
0.00 |
168.65 |
0.75 |
0.86 |
11 |
A2 |
1286 |
1241 |
0.00 |
4.57 |
0.75 |
0.86 |
12 |
A2 |
1195 |
1153 |
0.00 |
13.11 |
0.75 |
0.86 |
13 |
A2 |
957 |
923 |
0.00 |
0.34 |
0.75 |
0.86 |
14 |
A2 |
931 |
898 |
0.00 |
0.16 |
0.75 |
0.86 |
15 |
A2 |
791 |
764 |
0.00 |
3.46 |
0.75 |
0.86 |
16 |
A2 |
340 |
328 |
0.00 |
2.28 |
0.75 |
0.86 |
17 |
B1 |
3213 |
3100 |
45.93 |
58.54 |
0.75 |
0.86 |
18 |
B1 |
1607 |
1551 |
10.25 |
1.78 |
0.75 |
0.86 |
19 |
B1 |
1205 |
1163 |
2.98 |
3.27 |
0.75 |
0.86 |
20 |
B1 |
1103 |
1065 |
0.00 |
0.21 |
0.75 |
0.86 |
21 |
B1 |
1000 |
965 |
0.46 |
9.04 |
0.75 |
0.86 |
22 |
B1 |
733 |
708 |
33.99 |
4.06 |
0.75 |
0.86 |
23 |
B2 |
3182 |
3070 |
28.81 |
44.15 |
0.75 |
0.86 |
24 |
B2 |
3095 |
2986 |
19.08 |
116.15 |
0.75 |
0.86 |
25 |
B2 |
1298 |
1252 |
34.29 |
0.06 |
0.75 |
0.86 |
26 |
B2 |
1158 |
1118 |
2.52 |
0.81 |
0.75 |
0.86 |
27 |
B2 |
965 |
932 |
5.07 |
0.20 |
0.75 |
0.86 |
28 |
B2 |
932 |
900 |
4.52 |
0.21 |
0.75 |
0.86 |
29 |
B2 |
833 |
804 |
7.74 |
2.41 |
0.75 |
0.86 |
30 |
B2 |
492 |
475 |
6.12 |
5.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 21353.2 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20605.9 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 B3LYPultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.099 |
|
|
|
2 |
C |
-0.099 |
|
|
|
3 |
H |
0.084 |
|
|
|
4 |
H |
0.084 |
|
|
|
5 |
C |
-0.091 |
|
|
|
6 |
C |
-0.091 |
|
|
|
7 |
C |
-0.091 |
|
|
|
8 |
C |
-0.091 |
|
|
|
9 |
H |
0.099 |
|
|
|
10 |
H |
0.099 |
|
|
|
11 |
H |
0.099 |
|
|
|
12 |
H |
0.099 |
|
|
|
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 |
-0.042 |
0.042 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.814 |
0.000 |
0.000 |
y |
0.000 |
-32.595 |
0.000 |
z |
0.000 |
0.000 |
-35.415 |
|
Traceless |
| x | y | z |
x |
-0.809 |
0.000 |
0.000 |
y |
0.000 |
2.519 |
0.000 |
z |
0.000 |
0.000 |
-1.710 |
|
Polar |
3z2-r2 | -3.421 |
x2-y2 | -2.218 |
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 |
8.755 |
0.000 |
0.000 |
y |
0.000 |
9.338 |
0.000 |
z |
0.000 |
0.000 |
6.066 |
<r2> (average value of r
2) Å
2
<r2> |
118.689 |
(<r2>)1/2 |
10.894 |