Vibrational Frequencies calculated at BLYP/6-31+G**
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 |
3594 |
3575 |
31.34 |
|
|
|
2 |
A |
3517 |
3498 |
25.45 |
|
|
|
3 |
A |
3469 |
3451 |
10.51 |
|
|
|
4 |
A |
3045 |
3029 |
25.88 |
|
|
|
5 |
A |
3033 |
3017 |
32.99 |
|
|
|
6 |
A |
2968 |
2952 |
25.08 |
|
|
|
7 |
A |
2945 |
2930 |
33.07 |
|
|
|
8 |
A |
2922 |
2906 |
47.96 |
|
|
|
9 |
A |
1693 |
1684 |
506.53 |
|
|
|
10 |
A |
1581 |
1572 |
140.35 |
|
|
|
11 |
A |
1490 |
1482 |
2.64 |
|
|
|
12 |
A |
1471 |
1464 |
8.43 |
|
|
|
13 |
A |
1464 |
1456 |
7.73 |
|
|
|
14 |
A |
1412 |
1405 |
5.17 |
|
|
|
15 |
A |
1384 |
1376 |
1.56 |
|
|
|
16 |
A |
1366 |
1359 |
278.41 |
|
|
|
17 |
A |
1324 |
1317 |
50.55 |
|
|
|
18 |
A |
1263 |
1256 |
5.48 |
|
|
|
19 |
A |
1147 |
1141 |
13.94 |
|
|
|
20 |
A |
1128 |
1122 |
2.13 |
|
|
|
21 |
A |
1079 |
1074 |
42.14 |
|
|
|
22 |
A |
1022 |
1016 |
16.29 |
|
|
|
23 |
A |
952 |
947 |
1.70 |
|
|
|
24 |
A |
862 |
858 |
2.05 |
|
|
|
25 |
A |
803 |
799 |
1.13 |
|
|
|
26 |
A |
723 |
719 |
32.67 |
|
|
|
27 |
A |
573 |
570 |
61.25 |
|
|
|
28 |
A |
533 |
531 |
11.06 |
|
|
|
29 |
A |
514 |
511 |
126.89 |
|
|
|
30 |
A |
475 |
472 |
27.58 |
|
|
|
31 |
A |
375 |
373 |
115.05 |
|
|
|
32 |
A |
349 |
347 |
2.25 |
|
|
|
33 |
A |
260 |
258 |
2.03 |
|
|
|
34 |
A |
190 |
189 |
3.35 |
|
|
|
35 |
A |
105 |
104 |
6.05 |
|
|
|
36 |
A |
52 |
52 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25540.2 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 25404.8 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.621 |
|
|
|
2 |
H |
0.157 |
|
|
|
3 |
H |
0.151 |
|
|
|
4 |
H |
0.165 |
|
|
|
5 |
C |
-0.071 |
|
|
|
6 |
H |
0.126 |
|
|
|
7 |
H |
0.152 |
|
|
|
8 |
N |
-0.401 |
|
|
|
9 |
H |
0.298 |
|
|
|
10 |
N |
-0.559 |
|
|
|
11 |
H |
0.311 |
|
|
|
12 |
H |
0.264 |
|
|
|
13 |
C |
0.558 |
|
|
|
14 |
O |
-0.529 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.491 |
2.833 |
-0.553 |
4.530 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.932 |
7.294 |
-1.686 |
y |
7.294 |
-36.469 |
-1.960 |
z |
-1.686 |
-1.960 |
-39.462 |
|
Traceless |
| x | y | z |
x |
-1.966 |
7.294 |
-1.686 |
y |
7.294 |
3.228 |
-1.960 |
z |
-1.686 |
-1.960 |
-1.262 |
|
Polar |
3z2-r2 | -2.524 |
x2-y2 | -3.463 |
xy | 7.294 |
xz | -1.686 |
yz | -1.960 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
208.889 |
(<r2>)1/2 |
14.453 |