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 |
3585 |
3555 |
14.05 |
|
|
|
2 |
A |
3461 |
3433 |
11.81 |
|
|
|
3 |
A |
3068 |
3043 |
19.25 |
|
|
|
4 |
A |
3044 |
3019 |
34.43 |
|
|
|
5 |
A |
2987 |
2962 |
28.94 |
|
|
|
6 |
A |
2982 |
2958 |
25.35 |
|
|
|
7 |
A |
2948 |
2924 |
20.48 |
|
|
|
8 |
A |
1728 |
1714 |
225.75 |
|
|
|
9 |
A |
1596 |
1583 |
76.34 |
|
|
|
10 |
A |
1499 |
1487 |
6.69 |
|
|
|
11 |
A |
1487 |
1475 |
6.07 |
|
|
|
12 |
A |
1461 |
1449 |
3.33 |
|
|
|
13 |
A |
1397 |
1385 |
5.53 |
|
|
|
14 |
A |
1360 |
1349 |
41.11 |
|
|
|
15 |
A |
1271 |
1261 |
29.05 |
|
|
|
16 |
A |
1253 |
1242 |
87.75 |
|
|
|
17 |
A |
1099 |
1090 |
3.55 |
|
|
|
18 |
A |
1078 |
1069 |
1.04 |
|
|
|
19 |
A |
1029 |
1020 |
5.07 |
|
|
|
20 |
A |
981 |
973 |
1.53 |
|
|
|
21 |
A |
799 |
793 |
8.49 |
|
|
|
22 |
A |
761 |
754 |
5.27 |
|
|
|
23 |
A |
646 |
640 |
6.35 |
|
|
|
24 |
A |
586 |
582 |
16.81 |
|
|
|
25 |
A |
490 |
486 |
6.83 |
|
|
|
26 |
A |
421 |
417 |
2.46 |
|
|
|
27 |
A |
254 |
252 |
41.72 |
|
|
|
28 |
A |
251 |
249 |
181.50 |
|
|
|
29 |
A |
205 |
204 |
1.84 |
|
|
|
30 |
A |
36 |
36 |
3.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21878.2 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 21701.0 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 |
-0.395 |
|
|
|
2 |
C |
-0.314 |
|
|
|
3 |
C |
0.551 |
|
|
|
4 |
O |
-0.473 |
|
|
|
5 |
N |
-0.683 |
|
|
|
6 |
H |
0.123 |
|
|
|
7 |
H |
0.161 |
|
|
|
8 |
H |
0.139 |
|
|
|
9 |
H |
0.122 |
|
|
|
10 |
H |
0.148 |
|
|
|
11 |
H |
0.307 |
|
|
|
12 |
H |
0.314 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.904 |
-3.324 |
0.318 |
3.459 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.310 |
-2.774 |
0.159 |
y |
-2.774 |
-32.478 |
-0.611 |
z |
0.159 |
-0.611 |
-31.189 |
|
Traceless |
| x | y | z |
x |
6.523 |
-2.774 |
0.159 |
y |
-2.774 |
-4.228 |
-0.611 |
z |
0.159 |
-0.611 |
-2.295 |
|
Polar |
3z2-r2 | -4.590 |
x2-y2 | 7.167 |
xy | -2.774 |
xz | 0.159 |
yz | -0.611 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.517 |
-0.346 |
-0.245 |
y |
-0.346 |
6.727 |
0.041 |
z |
-0.245 |
0.041 |
4.476 |
<r2> (average value of r
2) Å
2
<r2> |
130.264 |
(<r2>)1/2 |
11.413 |