Vibrational Frequencies calculated at PBEPBE/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3145 |
3109 |
16.53 |
|
|
|
2 |
A1 |
2983 |
2949 |
0.40 |
|
|
|
3 |
A1 |
1650 |
1632 |
19.65 |
|
|
|
4 |
A1 |
1363 |
1348 |
0.04 |
|
|
|
5 |
A1 |
1324 |
1309 |
37.09 |
|
|
|
6 |
A1 |
1226 |
1213 |
7.23 |
|
|
|
7 |
A1 |
1011 |
999 |
2.35 |
|
|
|
8 |
A1 |
897 |
887 |
11.63 |
|
|
|
9 |
A2 |
1098 |
1086 |
0.00 |
|
|
|
10 |
A2 |
875 |
866 |
0.00 |
|
|
|
11 |
A2 |
532 |
526 |
0.00 |
|
|
|
12 |
B1 |
3014 |
2981 |
1.84 |
|
|
|
13 |
B1 |
965 |
955 |
17.65 |
|
|
|
14 |
B1 |
798 |
789 |
5.78 |
|
|
|
15 |
B1 |
358 |
354 |
40.94 |
|
|
|
16 |
B2 |
3131 |
3095 |
7.52 |
|
|
|
17 |
B2 |
1715 |
1696 |
1.26 |
|
|
|
18 |
B2 |
1331 |
1316 |
33.65 |
|
|
|
19 |
B2 |
1196 |
1182 |
0.80 |
|
|
|
20 |
B2 |
1053 |
1041 |
29.16 |
|
|
|
21 |
B2 |
904 |
894 |
75.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15284.3 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 15113.1 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.328 |
|
|
|
2 |
N |
-0.024 |
|
|
|
3 |
N |
-0.024 |
|
|
|
4 |
C |
-0.116 |
|
|
|
5 |
C |
-0.116 |
|
|
|
6 |
H |
0.190 |
|
|
|
7 |
H |
0.190 |
|
|
|
8 |
H |
0.113 |
|
|
|
9 |
H |
0.113 |
|
|
|
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 |
-0.553 |
0.553 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.489 |
0.000 |
0.000 |
y |
0.000 |
-35.936 |
0.000 |
z |
0.000 |
0.000 |
-22.022 |
|
Traceless |
| x | y | z |
x |
0.490 |
0.000 |
0.000 |
y |
0.000 |
-10.681 |
0.000 |
z |
0.000 |
0.000 |
10.190 |
|
Polar |
3z2-r2 | 20.381 |
x2-y2 | 7.447 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.411 |
0.000 |
0.000 |
y |
0.000 |
6.368 |
0.000 |
z |
0.000 |
0.000 |
8.748 |
<r2> (average value of r
2) Å
2
<r2> |
77.740 |
(<r2>)1/2 |
8.817 |