Vibrational Frequencies calculated at B3PW91/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 |
3678 |
3537 |
41.88 |
|
|
|
2 |
A |
3674 |
3533 |
74.41 |
|
|
|
3 |
A |
3579 |
3442 |
37.57 |
|
|
|
4 |
A |
1671 |
1607 |
266.67 |
|
|
|
5 |
A |
1617 |
1554 |
36.77 |
|
|
|
6 |
A |
1501 |
1443 |
25.64 |
|
|
|
7 |
A |
1411 |
1356 |
15.59 |
|
|
|
8 |
A |
1304 |
1254 |
7.79 |
|
|
|
9 |
A |
1153 |
1109 |
10.23 |
|
|
|
10 |
A |
1106 |
1064 |
13.10 |
|
|
|
11 |
A |
1074 |
1033 |
9.82 |
|
|
|
12 |
A |
1034 |
994 |
18.56 |
|
|
|
13 |
A |
1023 |
984 |
9.41 |
|
|
|
14 |
A |
767 |
737 |
21.75 |
|
|
|
15 |
A |
742 |
713 |
1.39 |
|
|
|
16 |
A |
730 |
702 |
3.47 |
|
|
|
17 |
A |
624 |
601 |
259.12 |
|
|
|
18 |
A |
511 |
491 |
65.30 |
|
|
|
19 |
A |
389 |
374 |
5.02 |
|
|
|
20 |
A |
313 |
301 |
4.80 |
|
|
|
21 |
A |
279 |
268 |
43.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14088.6 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 13547.6 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 B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.200 |
|
|
|
2 |
H |
0.167 |
|
|
|
3 |
N |
-0.046 |
|
|
|
4 |
N |
-0.102 |
|
|
|
5 |
N |
-0.078 |
|
|
|
6 |
N |
-0.202 |
|
|
|
7 |
H |
0.147 |
|
|
|
8 |
H |
0.166 |
|
|
|
9 |
N |
-0.251 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.990 |
3.575 |
0.863 |
6.199 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.429 |
0.444 |
-2.746 |
y |
0.444 |
-31.844 |
0.437 |
z |
-2.746 |
0.437 |
-34.588 |
|
Traceless |
| x | y | z |
x |
-0.213 |
0.444 |
-2.746 |
y |
0.444 |
2.164 |
0.437 |
z |
-2.746 |
0.437 |
-1.951 |
|
Polar |
3z2-r2 | -3.902 |
x2-y2 | -1.584 |
xy | 0.444 |
xz | -2.746 |
yz | 0.437 |
|
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> |
119.494 |
(<r2>)1/2 |
10.931 |