Vibrational Frequencies calculated at BLYP/aug-cc-pVDZ
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 |
3395 |
3389 |
1.81 |
|
|
|
2 |
A |
3248 |
3242 |
315.81 |
|
|
|
3 |
A |
3043 |
3037 |
21.30 |
|
|
|
4 |
A |
3006 |
3001 |
3.53 |
|
|
|
5 |
A |
3002 |
2996 |
27.13 |
|
|
|
6 |
A |
2955 |
2949 |
24.30 |
|
|
|
7 |
A |
2909 |
2903 |
84.02 |
|
|
|
8 |
A |
1748 |
1745 |
356.68 |
|
|
|
9 |
A |
1457 |
1454 |
11.69 |
|
|
|
10 |
A |
1434 |
1432 |
8.13 |
|
|
|
11 |
A |
1430 |
1427 |
14.34 |
|
|
|
12 |
A |
1415 |
1412 |
8.85 |
|
|
|
13 |
A |
1396 |
1393 |
2.50 |
|
|
|
14 |
A |
1358 |
1356 |
308.92 |
|
|
|
15 |
A |
1286 |
1283 |
5.32 |
|
|
|
16 |
A |
1237 |
1235 |
3.90 |
|
|
|
17 |
A |
1151 |
1148 |
23.01 |
|
|
|
18 |
A |
1121 |
1119 |
9.83 |
|
|
|
19 |
A |
1095 |
1093 |
45.96 |
|
|
|
20 |
A |
1077 |
1075 |
26.60 |
|
|
|
21 |
A |
968 |
966 |
21.41 |
|
|
|
22 |
A |
917 |
915 |
11.37 |
|
|
|
23 |
A |
879 |
877 |
49.29 |
|
|
|
24 |
A |
826 |
824 |
23.22 |
|
|
|
25 |
A |
754 |
752 |
54.65 |
|
|
|
26 |
A |
607 |
606 |
2.77 |
|
|
|
27 |
A |
551 |
550 |
6.50 |
|
|
|
28 |
A |
459 |
458 |
8.72 |
|
|
|
29 |
A |
357 |
357 |
4.02 |
|
|
|
30 |
A |
272 |
272 |
6.94 |
|
|
|
31 |
A |
196 |
196 |
2.33 |
|
|
|
32 |
A |
131 |
130 |
2.91 |
|
|
|
33 |
A |
65 |
65 |
5.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22872.6 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 22829.2 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.202 |
|
|
|
2 |
C |
1.218 |
|
|
|
3 |
C |
1.001 |
|
|
|
4 |
C |
0.595 |
|
|
|
5 |
O |
-0.349 |
|
|
|
6 |
O |
-0.487 |
|
|
|
7 |
H |
-0.094 |
|
|
|
8 |
H |
-0.397 |
|
|
|
9 |
H |
-0.272 |
|
|
|
10 |
H |
-0.458 |
|
|
|
11 |
H |
-0.355 |
|
|
|
12 |
H |
-0.368 |
|
|
|
13 |
H |
0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.480 |
-0.230 |
-0.661 |
5.524 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.599 |
-0.891 |
-0.370 |
y |
-0.891 |
-38.862 |
-0.524 |
z |
-0.370 |
-0.524 |
-34.399 |
|
Traceless |
| x | y | z |
x |
-7.969 |
-0.891 |
-0.370 |
y |
-0.891 |
0.637 |
-0.524 |
z |
-0.370 |
-0.524 |
7.332 |
|
Polar |
3z2-r2 | 14.663 |
x2-y2 | -5.737 |
xy | -0.891 |
xz | -0.370 |
yz | -0.524 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.005 |
0.277 |
0.053 |
y |
0.277 |
8.853 |
0.020 |
z |
0.053 |
0.020 |
6.852 |
<r2> (average value of r
2) Å
2
<r2> |
198.590 |
(<r2>)1/2 |
14.092 |