Vibrational Frequencies calculated at B3LYP/CEP-121G
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 |
3579 |
3488 |
3.19 |
|
|
|
2 |
A |
3465 |
3377 |
0.36 |
|
|
|
3 |
A |
3098 |
3019 |
15.38 |
|
|
|
4 |
A |
3070 |
2992 |
31.50 |
|
|
|
5 |
A |
3001 |
2924 |
23.22 |
|
|
|
6 |
A |
2993 |
2917 |
40.24 |
|
|
|
7 |
A |
2835 |
2762 |
849.32 |
|
|
|
8 |
A |
1711 |
1668 |
345.88 |
|
|
|
9 |
A |
1692 |
1649 |
102.11 |
|
|
|
10 |
A |
1529 |
1490 |
8.26 |
|
|
|
11 |
A |
1491 |
1453 |
21.69 |
|
|
|
12 |
A |
1468 |
1431 |
191.76 |
|
|
|
13 |
A |
1411 |
1375 |
17.57 |
|
|
|
14 |
A |
1366 |
1331 |
8.23 |
|
|
|
15 |
A |
1309 |
1275 |
4.31 |
|
|
|
16 |
A |
1280 |
1247 |
15.97 |
|
|
|
17 |
A |
1212 |
1181 |
120.44 |
|
|
|
18 |
A |
1146 |
1117 |
19.65 |
|
|
|
19 |
A |
1115 |
1086 |
122.79 |
|
|
|
20 |
A |
1069 |
1042 |
13.39 |
|
|
|
21 |
A |
989 |
964 |
25.02 |
|
|
|
22 |
A |
942 |
918 |
9.09 |
|
|
|
23 |
A |
901 |
878 |
46.19 |
|
|
|
24 |
A |
846 |
825 |
94.25 |
|
|
|
25 |
A |
789 |
769 |
9.35 |
|
|
|
26 |
A |
662 |
645 |
10.14 |
|
|
|
27 |
A |
546 |
532 |
2.95 |
|
|
|
28 |
A |
481 |
469 |
9.23 |
|
|
|
29 |
A |
420 |
410 |
10.40 |
|
|
|
30 |
A |
348 |
339 |
2.66 |
|
|
|
31 |
A |
304 |
296 |
12.23 |
|
|
|
32 |
A |
200 |
195 |
7.74 |
|
|
|
33 |
A |
89 |
87 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23678.5 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 23074.7 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.660 |
|
|
|
2 |
C |
-0.260 |
|
|
|
3 |
C |
-0.362 |
|
|
|
4 |
C |
0.118 |
|
|
|
5 |
O |
-0.342 |
|
|
|
6 |
O |
-0.158 |
|
|
|
7 |
H |
0.307 |
|
|
|
8 |
H |
0.296 |
|
|
|
9 |
H |
0.163 |
|
|
|
10 |
H |
0.182 |
|
|
|
11 |
H |
0.184 |
|
|
|
12 |
H |
0.170 |
|
|
|
13 |
H |
0.363 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
7.550 |
-1.873 |
0.662 |
7.807 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.839 |
2.824 |
-0.633 |
y |
2.824 |
-38.480 |
0.091 |
z |
-0.633 |
0.091 |
-33.838 |
|
Traceless |
| x | y | z |
x |
-4.680 |
2.824 |
-0.633 |
y |
2.824 |
-1.142 |
0.091 |
z |
-0.633 |
0.091 |
5.822 |
|
Polar |
3z2-r2 | 11.643 |
x2-y2 | -2.359 |
xy | 2.824 |
xz | -0.633 |
yz | 0.091 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.741 |
0.517 |
0.162 |
y |
0.517 |
7.031 |
-0.027 |
z |
0.162 |
-0.027 |
5.639 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |