Vibrational Frequencies calculated at BLYP/STO-3G
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' |
3382 |
3129 |
5.37 |
|
|
|
2 |
A' |
3370 |
3118 |
5.29 |
|
|
|
3 |
A' |
3270 |
3026 |
35.05 |
|
|
|
4 |
A' |
3210 |
2970 |
0.93 |
|
|
|
5 |
A' |
3156 |
2920 |
20.77 |
|
|
|
6 |
A' |
1801 |
1667 |
3.20 |
|
|
|
7 |
A' |
1647 |
1524 |
3.52 |
|
|
|
8 |
A' |
1639 |
1517 |
2.61 |
|
|
|
9 |
A' |
1531 |
1417 |
0.90 |
|
|
|
10 |
A' |
1424 |
1317 |
21.90 |
|
|
|
11 |
A' |
1268 |
1173 |
8.83 |
|
|
|
12 |
A' |
1190 |
1101 |
16.66 |
|
|
|
13 |
A' |
1088 |
1007 |
19.50 |
|
|
|
14 |
A' |
921 |
852 |
18.28 |
|
|
|
15 |
A' |
816 |
755 |
0.45 |
|
|
|
16 |
A' |
449 |
415 |
8.75 |
|
|
|
17 |
A' |
351 |
325 |
0.61 |
|
|
|
18 |
A' |
213 |
197 |
0.46 |
|
|
|
19 |
A" |
3455 |
3196 |
32.87 |
|
|
|
20 |
A" |
3380 |
3127 |
0.35 |
|
|
|
21 |
A" |
3368 |
3116 |
2.18 |
|
|
|
22 |
A" |
3209 |
2969 |
4.81 |
|
|
|
23 |
A" |
1638 |
1515 |
0.31 |
|
|
|
24 |
A" |
1634 |
1512 |
0.51 |
|
|
|
25 |
A" |
1519 |
1405 |
2.60 |
|
|
|
26 |
A" |
1478 |
1367 |
6.61 |
|
|
|
27 |
A" |
1348 |
1247 |
1.10 |
|
|
|
28 |
A" |
1098 |
1015 |
3.91 |
|
|
|
29 |
A" |
1011 |
936 |
0.05 |
|
|
|
30 |
A" |
982 |
909 |
0.52 |
|
|
|
31 |
A" |
372 |
344 |
3.74 |
|
|
|
32 |
A" |
273 |
253 |
43.39 |
|
|
|
33 |
A" |
182 |
169 |
2.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27836.4 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 25754.2 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.013 |
|
|
|
2 |
N |
-0.344 |
|
|
|
3 |
H |
0.053 |
|
|
|
4 |
C |
-0.213 |
|
|
|
5 |
C |
-0.213 |
|
|
|
6 |
H |
0.135 |
|
|
|
7 |
H |
0.135 |
|
|
|
8 |
H |
0.079 |
|
|
|
9 |
H |
0.079 |
|
|
|
10 |
H |
0.071 |
|
|
|
11 |
H |
0.071 |
|
|
|
12 |
H |
0.068 |
|
|
|
13 |
H |
0.068 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.388 |
0.762 |
0.000 |
1.583 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.202 |
0.383 |
0.000 |
y |
0.383 |
-22.642 |
0.000 |
z |
0.000 |
0.000 |
-24.662 |
|
Traceless |
| x | y | z |
x |
-4.550 |
0.383 |
0.000 |
y |
0.383 |
3.790 |
0.000 |
z |
0.000 |
0.000 |
0.760 |
|
Polar |
3z2-r2 | 1.520 |
x2-y2 | -5.560 |
xy | 0.383 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.884 |
-0.418 |
0.000 |
y |
-0.418 |
3.425 |
0.000 |
z |
0.000 |
0.000 |
3.556 |
<r2> (average value of r
2) Å
2
<r2> |
96.999 |
(<r2>)1/2 |
9.849 |