Vibrational Frequencies calculated at B2PLYP/aug-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' |
3660 |
3518 |
98.84 |
|
|
|
2 |
A' |
3302 |
3174 |
2.24 |
|
|
|
3 |
A' |
1493 |
1435 |
17.18 |
|
|
|
4 |
A' |
1453 |
1397 |
10.15 |
|
|
|
5 |
A' |
1260 |
1211 |
0.37 |
|
|
|
6 |
A' |
1248 |
1200 |
12.54 |
|
|
|
7 |
A' |
1145 |
1100 |
15.66 |
|
|
|
8 |
A' |
1059 |
1018 |
28.34 |
|
|
|
9 |
A' |
1036 |
995 |
13.59 |
|
|
|
10 |
A' |
1007 |
968 |
0.09 |
|
|
|
11 |
A' |
956 |
919 |
4.99 |
|
|
|
12 |
A" |
869 |
835 |
17.15 |
|
|
|
13 |
A" |
739 |
711 |
8.50 |
|
|
|
14 |
A" |
693 |
666 |
7.23 |
|
|
|
15 |
A" |
594 |
570 |
78.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10257.9 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 9857.8 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 B2PLYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.244 |
|
|
|
2 |
N |
0.214 |
|
|
|
3 |
N |
-0.267 |
|
|
|
4 |
N |
-0.168 |
|
|
|
5 |
N |
-0.236 |
|
|
|
6 |
H |
0.558 |
|
|
|
7 |
H |
0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.516 |
4.757 |
0.000 |
5.381 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.458 |
1.900 |
0.000 |
y |
1.900 |
-26.923 |
0.000 |
z |
0.000 |
0.000 |
-28.903 |
|
Traceless |
| x | y | z |
x |
-1.545 |
1.900 |
0.000 |
y |
1.900 |
2.258 |
0.000 |
z |
0.000 |
0.000 |
-0.713 |
|
Polar |
3z2-r2 | -1.425 |
x2-y2 | -2.535 |
xy | 1.900 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.824 |
0.082 |
0.000 |
y |
0.082 |
6.738 |
0.000 |
z |
0.000 |
0.000 |
3.958 |
<r2> (average value of r
2) Å
2
<r2> |
70.613 |
(<r2>)1/2 |
8.403 |