Vibrational Frequencies calculated at PBEPBE/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' |
3563 |
3539 |
35.23 |
|
|
|
2 |
A' |
3201 |
3179 |
2.02 |
|
|
|
3 |
A' |
3173 |
3152 |
0.58 |
|
|
|
4 |
A' |
3169 |
3148 |
5.77 |
|
|
|
5 |
A' |
1506 |
1496 |
9.15 |
|
|
|
6 |
A' |
1458 |
1448 |
14.00 |
|
|
|
7 |
A' |
1391 |
1382 |
10.70 |
|
|
|
8 |
A' |
1329 |
1320 |
5.92 |
|
|
|
9 |
A' |
1239 |
1230 |
0.37 |
|
|
|
10 |
A' |
1146 |
1139 |
3.60 |
|
|
|
11 |
A' |
1112 |
1105 |
3.10 |
|
|
|
12 |
A' |
1067 |
1060 |
22.47 |
|
|
|
13 |
A' |
1047 |
1040 |
27.68 |
|
|
|
14 |
A' |
915 |
909 |
1.63 |
|
|
|
15 |
A' |
873 |
867 |
9.68 |
|
|
|
16 |
A" |
833 |
827 |
5.96 |
|
|
|
17 |
A" |
773 |
767 |
38.44 |
|
|
|
18 |
A" |
700 |
695 |
29.28 |
|
|
|
19 |
A" |
666 |
662 |
2.61 |
|
|
|
20 |
A" |
631 |
627 |
10.81 |
|
|
|
21 |
A" |
516 |
513 |
77.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15155.7 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15051.1 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 PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.011 |
|
|
|
2 |
C |
-0.035 |
|
|
|
3 |
C |
-0.127 |
|
|
|
4 |
N |
-0.185 |
|
|
|
5 |
C |
-0.100 |
|
|
|
6 |
H |
0.142 |
|
|
|
7 |
H |
0.106 |
|
|
|
8 |
H |
0.109 |
|
|
|
9 |
H |
0.103 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.068 |
3.479 |
0.000 |
3.639 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.819 |
-3.109 |
0.000 |
y |
-3.109 |
-25.624 |
0.000 |
z |
0.000 |
0.000 |
-31.704 |
|
Traceless |
| x | y | z |
x |
1.844 |
-3.109 |
0.000 |
y |
-3.109 |
3.637 |
0.000 |
z |
0.000 |
0.000 |
-5.482 |
|
Polar |
3z2-r2 | -10.963 |
x2-y2 | -1.195 |
xy | -3.109 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.135 |
-0.148 |
0.000 |
y |
-0.148 |
7.750 |
0.000 |
z |
0.000 |
0.000 |
4.051 |
<r2> (average value of r
2) Å
2
<r2> |
80.323 |
(<r2>)1/2 |
8.962 |