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 |
3577 |
3571 |
29.56 |
|
|
|
2 |
A |
3530 |
3523 |
34.26 |
|
|
|
3 |
A |
3454 |
3447 |
10.27 |
|
|
|
4 |
A |
3054 |
3048 |
15.37 |
|
|
|
5 |
A |
2972 |
2966 |
36.55 |
|
|
|
6 |
A |
2929 |
2924 |
54.37 |
|
|
|
7 |
A |
1681 |
1678 |
456.99 |
|
|
|
8 |
A |
1565 |
1562 |
118.53 |
|
|
|
9 |
A |
1457 |
1454 |
35.01 |
|
|
|
10 |
A |
1427 |
1424 |
18.04 |
|
|
|
11 |
A |
1422 |
1420 |
37.79 |
|
|
|
12 |
A |
1394 |
1391 |
10.89 |
|
|
|
13 |
A |
1341 |
1338 |
166.21 |
|
|
|
14 |
A |
1151 |
1149 |
0.71 |
|
|
|
15 |
A |
1108 |
1106 |
4.84 |
|
|
|
16 |
A |
1089 |
1087 |
30.08 |
|
|
|
17 |
A |
1029 |
1027 |
36.40 |
|
|
|
18 |
A |
849 |
847 |
3.90 |
|
|
|
19 |
A |
720 |
719 |
22.38 |
|
|
|
20 |
A |
566 |
565 |
32.48 |
|
|
|
21 |
A |
528 |
527 |
63.08 |
|
|
|
22 |
A |
496 |
495 |
55.57 |
|
|
|
23 |
A |
444 |
443 |
16.89 |
|
|
|
24 |
A |
352 |
351 |
133.96 |
|
|
|
25 |
A |
267 |
267 |
3.12 |
|
|
|
26 |
A |
141 |
141 |
2.47 |
|
|
|
27 |
A |
85 |
85 |
4.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19313.9 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 19277.2 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 |
C |
1.247 |
|
|
|
2 |
H |
-0.277 |
|
|
|
3 |
H |
-0.522 |
|
|
|
4 |
H |
-0.264 |
|
|
|
5 |
H |
-0.222 |
|
|
|
6 |
N |
0.113 |
|
|
|
7 |
C |
0.483 |
|
|
|
8 |
H |
-0.137 |
|
|
|
9 |
H |
-0.118 |
|
|
|
10 |
N |
0.178 |
|
|
|
11 |
O |
-0.481 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.716 |
2.019 |
-0.574 |
4.267 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.721 |
5.525 |
-0.704 |
y |
5.525 |
-27.640 |
-1.761 |
z |
-0.704 |
-1.761 |
-32.697 |
|
Traceless |
| x | y | z |
x |
-2.552 |
5.525 |
-0.704 |
y |
5.525 |
5.069 |
-1.761 |
z |
-0.704 |
-1.761 |
-2.516 |
|
Polar |
3z2-r2 | -5.033 |
x2-y2 | -5.081 |
xy | 5.525 |
xz | -0.704 |
yz | -1.761 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.462 |
-0.189 |
0.064 |
y |
-0.189 |
8.215 |
0.017 |
z |
0.064 |
0.017 |
5.731 |
<r2> (average value of r
2) Å
2
<r2> |
122.484 |
(<r2>)1/2 |
11.067 |