Vibrational Frequencies calculated at BLYP/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' |
3053 |
3028 |
24.33 |
|
|
|
2 |
A' |
2986 |
2962 |
15.22 |
|
|
|
3 |
A' |
2897 |
2873 |
73.62 |
|
|
|
4 |
A' |
2884 |
2861 |
17.84 |
|
|
|
5 |
A' |
2278 |
2260 |
0.15 |
|
|
|
6 |
A' |
1519 |
1507 |
2.18 |
|
|
|
7 |
A' |
1494 |
1481 |
1.28 |
|
|
|
8 |
A' |
1484 |
1472 |
7.42 |
|
|
|
9 |
A' |
1420 |
1408 |
10.73 |
|
|
|
10 |
A' |
1394 |
1382 |
3.66 |
|
|
|
11 |
A' |
1352 |
1341 |
73.29 |
|
|
|
12 |
A' |
1122 |
1112 |
32.98 |
|
|
|
13 |
A' |
1075 |
1066 |
184.54 |
|
|
|
14 |
A' |
996 |
988 |
15.05 |
|
|
|
15 |
A' |
926 |
919 |
8.63 |
|
|
|
16 |
A' |
867 |
860 |
7.87 |
|
|
|
17 |
A' |
537 |
532 |
0.94 |
|
|
|
18 |
A' |
409 |
405 |
0.98 |
|
|
|
19 |
A' |
291 |
289 |
1.96 |
|
|
|
20 |
A' |
128 |
127 |
2.93 |
|
|
|
21 |
A" |
3060 |
3035 |
26.64 |
|
|
|
22 |
A" |
2919 |
2895 |
47.42 |
|
|
|
23 |
A" |
2902 |
2879 |
53.88 |
|
|
|
24 |
A" |
1477 |
1465 |
4.95 |
|
|
|
25 |
A" |
1271 |
1261 |
1.40 |
|
|
|
26 |
A" |
1222 |
1212 |
3.11 |
|
|
|
27 |
A" |
1163 |
1153 |
6.09 |
|
|
|
28 |
A" |
1015 |
1006 |
0.87 |
|
|
|
29 |
A" |
815 |
809 |
0.67 |
|
|
|
30 |
A" |
365 |
362 |
1.43 |
|
|
|
31 |
A" |
242 |
240 |
0.28 |
|
|
|
32 |
A" |
111 |
111 |
5.79 |
|
|
|
33 |
A" |
75 |
75 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22872.5 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 22687.2 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.415 |
|
|
|
2 |
C |
0.001 |
|
|
|
3 |
O |
-0.421 |
|
|
|
4 |
C |
-0.058 |
|
|
|
5 |
C |
0.364 |
|
|
|
6 |
N |
-0.458 |
|
|
|
7 |
H |
0.137 |
|
|
|
8 |
H |
0.153 |
|
|
|
9 |
H |
0.153 |
|
|
|
10 |
H |
0.115 |
|
|
|
11 |
H |
0.115 |
|
|
|
12 |
H |
0.157 |
|
|
|
13 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.231 |
1.523 |
0.000 |
4.497 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.205 |
5.732 |
0.000 |
y |
5.732 |
-38.301 |
0.000 |
z |
0.000 |
0.000 |
-35.455 |
|
Traceless |
| x | y | z |
x |
-5.326 |
5.732 |
0.000 |
y |
5.732 |
0.529 |
0.000 |
z |
0.000 |
0.000 |
4.798 |
|
Polar |
3z2-r2 | 9.596 |
x2-y2 | -3.903 |
xy | 5.732 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.462 |
-1.966 |
0.000 |
y |
-1.966 |
8.519 |
0.000 |
z |
0.000 |
0.000 |
5.834 |
<r2> (average value of r
2) Å
2
<r2> |
235.274 |
(<r2>)1/2 |
15.339 |