Vibrational Frequencies calculated at B3LYP/cc-pVTZ
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 |
3646 |
3524 |
73.57 |
|
|
|
2 |
A |
3141 |
3036 |
1.61 |
|
|
|
3 |
A |
3041 |
2940 |
11.60 |
|
|
|
4 |
A |
1586 |
1533 |
48.42 |
|
|
|
5 |
A |
1498 |
1448 |
1.16 |
|
|
|
6 |
A |
1425 |
1377 |
1.98 |
|
|
|
7 |
A |
1410 |
1363 |
28.08 |
|
|
|
8 |
A |
1366 |
1320 |
4.43 |
|
|
|
9 |
A |
1272 |
1230 |
17.06 |
|
|
|
10 |
A |
1103 |
1066 |
1.12 |
|
|
|
11 |
A |
1080 |
1044 |
17.63 |
|
|
|
12 |
A |
1039 |
1004 |
15.62 |
|
|
|
13 |
A |
1006 |
972 |
2.06 |
|
|
|
14 |
A |
987 |
954 |
4.07 |
|
|
|
15 |
A |
686 |
663 |
2.56 |
|
|
|
16 |
A |
340 |
329 |
3.98 |
|
|
|
17 |
A |
3091 |
2988 |
8.19 |
|
|
|
18 |
A |
1488 |
1438 |
8.29 |
|
|
|
19 |
A |
1074 |
1038 |
1.56 |
|
|
|
20 |
A |
743 |
718 |
4.36 |
|
|
|
21 |
A |
709 |
685 |
12.18 |
|
|
|
22 |
A |
576 |
557 |
67.86 |
|
|
|
23 |
A |
272 |
263 |
0.02 |
|
|
|
24 |
A |
80 |
77 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16329.2 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 15783.8 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 B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.144 |
|
|
-0.437 |
2 |
C |
0.103 |
|
|
0.575 |
3 |
C |
-0.290 |
|
|
-0.545 |
4 |
H |
0.112 |
|
|
0.142 |
5 |
H |
0.112 |
|
|
0.142 |
6 |
H |
0.131 |
|
|
0.181 |
7 |
N |
-0.034 |
|
|
0.035 |
8 |
N |
-0.086 |
|
|
-0.266 |
9 |
N |
-0.079 |
|
|
-0.039 |
10 |
H |
0.174 |
|
|
0.212 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.102 |
3.963 |
0.000 |
5.704 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
4.001 |
3.830 |
0.000 |
5.538 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.182 |
-0.337 |
0.000 |
y |
-0.337 |
-36.889 |
0.000 |
z |
0.000 |
0.000 |
-34.430 |
|
Traceless |
| x | y | z |
x |
1.478 |
-0.337 |
0.000 |
y |
-0.337 |
-2.583 |
0.000 |
z |
0.000 |
0.000 |
1.105 |
|
Polar |
3z2-r2 | 2.211 |
x2-y2 | 2.707 |
xy | -0.337 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.393 |
0.250 |
0.000 |
y |
0.250 |
8.882 |
0.000 |
z |
0.000 |
0.000 |
4.597 |
<r2> (average value of r
2) Å
2
<r2> |
128.415 |
(<r2>)1/2 |
11.332 |