Vibrational Frequencies calculated at BLYP/6-311G**
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 |
3075 |
3063 |
7.84 |
|
|
|
2 |
A |
2976 |
2964 |
55.34 |
|
|
|
3 |
A |
2970 |
2958 |
12.92 |
|
|
|
4 |
A |
2959 |
2947 |
47.72 |
|
|
|
5 |
A |
1658 |
1652 |
120.23 |
|
|
|
6 |
A |
1486 |
1480 |
1.49 |
|
|
|
7 |
A |
1465 |
1459 |
0.32 |
|
|
|
8 |
A |
1445 |
1439 |
12.19 |
|
|
|
9 |
A |
1374 |
1368 |
20.12 |
|
|
|
10 |
A |
1324 |
1319 |
13.60 |
|
|
|
11 |
A |
1287 |
1282 |
8.79 |
|
|
|
12 |
A |
1191 |
1186 |
97.00 |
|
|
|
13 |
A |
1037 |
1033 |
0.80 |
|
|
|
14 |
A |
927 |
923 |
4.75 |
|
|
|
15 |
A |
921 |
917 |
75.44 |
|
|
|
16 |
A |
900 |
897 |
32.84 |
|
|
|
17 |
A |
859 |
855 |
25.86 |
|
|
|
18 |
A |
727 |
724 |
5.45 |
|
|
|
19 |
A |
637 |
634 |
1.51 |
|
|
|
20 |
A |
338 |
337 |
5.51 |
|
|
|
21 |
A |
3019 |
3008 |
51.45 |
|
|
|
22 |
A |
3016 |
3004 |
12.15 |
|
|
|
23 |
A |
2980 |
2969 |
9.52 |
|
|
|
24 |
A |
1441 |
1435 |
9.16 |
|
|
|
25 |
A |
1208 |
1204 |
0.12 |
|
|
|
26 |
A |
1171 |
1167 |
1.63 |
|
|
|
27 |
A |
1084 |
1080 |
0.00 |
|
|
|
28 |
A |
1034 |
1030 |
2.27 |
|
|
|
29 |
A |
806 |
803 |
0.15 |
|
|
|
30 |
A |
573 |
571 |
3.89 |
|
|
|
31 |
A |
228 |
227 |
10.02 |
|
|
|
32 |
A |
128 |
128 |
1.00 |
|
|
|
33 |
A |
79 |
78 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23160.2 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 23069.9 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 BLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.243 |
|
|
|
2 |
C |
-0.038 |
|
|
|
3 |
C |
-0.141 |
|
|
|
4 |
N |
-0.294 |
|
|
|
5 |
O |
-0.317 |
|
|
|
6 |
C |
0.193 |
|
|
|
7 |
H |
0.116 |
|
|
|
8 |
H |
0.116 |
|
|
|
9 |
H |
0.116 |
|
|
|
10 |
H |
0.116 |
|
|
|
11 |
H |
0.123 |
|
|
|
12 |
H |
0.123 |
|
|
|
13 |
H |
0.129 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.873 |
-0.936 |
0.000 |
1.280 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.456 |
1.792 |
0.000 |
y |
1.792 |
-30.334 |
0.000 |
z |
0.000 |
0.000 |
-35.628 |
|
Traceless |
| x | y | z |
x |
-8.475 |
1.792 |
0.000 |
y |
1.792 |
8.208 |
0.000 |
z |
0.000 |
0.000 |
0.267 |
|
Polar |
3z2-r2 | 0.533 |
x2-y2 | -11.122 |
xy | 1.792 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.067 |
0.686 |
0.000 |
y |
0.686 |
9.966 |
0.000 |
z |
0.000 |
0.000 |
6.091 |
<r2> (average value of r
2) Å
2
<r2> |
151.484 |
(<r2>)1/2 |
12.308 |