Vibrational Frequencies calculated at B3LYP/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 |
3581 |
3473 |
11.66 |
|
|
|
2 |
A |
3156 |
3061 |
4.64 |
|
|
|
3 |
A |
3085 |
2992 |
7.71 |
|
|
|
4 |
A |
3002 |
2912 |
1.88 |
|
|
|
5 |
A |
1785 |
1732 |
236.55 |
|
|
|
6 |
A |
1512 |
1466 |
22.64 |
|
|
|
7 |
A |
1470 |
1426 |
0.02 |
|
|
|
8 |
A |
1460 |
1416 |
1.30 |
|
|
|
9 |
A |
1417 |
1375 |
9.25 |
|
|
|
10 |
A |
1194 |
1158 |
0.40 |
|
|
|
11 |
A |
1173 |
1138 |
2.89 |
|
|
|
12 |
A |
1130 |
1096 |
6.68 |
|
|
|
13 |
A |
921 |
894 |
1.81 |
|
|
|
14 |
A |
532 |
516 |
51.83 |
|
|
|
15 |
A |
427 |
414 |
43.90 |
|
|
|
16 |
A |
229 |
222 |
2.26 |
|
|
|
17 |
A |
184 |
179 |
0.04 |
|
|
|
18 |
A |
73 |
71 |
0.49 |
|
|
|
19 |
B |
3576 |
3469 |
7.45 |
|
|
|
20 |
B |
3156 |
3061 |
1.34 |
|
|
|
21 |
B |
3085 |
2992 |
67.52 |
|
|
|
22 |
B |
3001 |
2911 |
149.77 |
|
|
|
23 |
B |
1565 |
1518 |
325.34 |
|
|
|
24 |
B |
1480 |
1436 |
6.02 |
|
|
|
25 |
B |
1461 |
1418 |
85.93 |
|
|
|
26 |
B |
1422 |
1380 |
5.73 |
|
|
|
27 |
B |
1253 |
1216 |
255.76 |
|
|
|
28 |
B |
1144 |
1109 |
8.74 |
|
|
|
29 |
B |
1129 |
1095 |
24.60 |
|
|
|
30 |
B |
1052 |
1020 |
1.07 |
|
|
|
31 |
B |
758 |
735 |
14.30 |
|
|
|
32 |
B |
726 |
704 |
20.94 |
|
|
|
33 |
B |
502 |
486 |
102.50 |
|
|
|
34 |
B |
332 |
322 |
45.82 |
|
|
|
35 |
B |
121 |
117 |
7.91 |
|
|
|
36 |
B |
76 |
74 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26083.9 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 25301.4 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.243 |
|
|
|
2 |
O |
-0.304 |
|
|
|
3 |
N |
-0.200 |
|
|
|
4 |
N |
-0.200 |
|
|
|
5 |
C |
0.058 |
|
|
|
6 |
C |
0.058 |
|
|
|
7 |
H |
0.078 |
|
|
|
8 |
H |
0.078 |
|
|
|
9 |
H |
0.018 |
|
|
|
10 |
H |
0.018 |
|
|
|
11 |
H |
0.054 |
|
|
|
12 |
H |
0.054 |
|
|
|
13 |
H |
0.023 |
|
|
|
14 |
H |
0.023 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.550 |
3.550 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.191 |
-1.685 |
0.000 |
y |
-1.685 |
-30.930 |
0.000 |
z |
0.000 |
0.000 |
-36.742 |
|
Traceless |
| x | y | z |
x |
-3.356 |
-1.685 |
0.000 |
y |
-1.685 |
6.037 |
0.000 |
z |
0.000 |
0.000 |
-2.681 |
|
Polar |
3z2-r2 | -5.363 |
x2-y2 | -6.262 |
xy | -1.685 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.286 |
-0.505 |
0.000 |
y |
-0.505 |
9.963 |
0.000 |
z |
0.000 |
0.000 |
7.267 |
<r2> (average value of r
2) Å
2
<r2> |
193.584 |
(<r2>)1/2 |
13.913 |