Vibrational Frequencies calculated at PBE1PBE/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 |
A' |
3146 |
3019 |
12.62 |
84.22 |
0.63 |
0.78 |
2 |
A' |
3049 |
2926 |
44.92 |
198.40 |
0.01 |
0.03 |
3 |
A' |
2445 |
2346 |
1144.18 |
3.55 |
0.04 |
0.08 |
4 |
A' |
1552 |
1489 |
2.30 |
20.28 |
0.17 |
0.29 |
5 |
A' |
1488 |
1428 |
10.53 |
18.28 |
0.63 |
0.77 |
6 |
A' |
1462 |
1403 |
29.78 |
17.57 |
0.42 |
0.59 |
7 |
A' |
1156 |
1109 |
14.70 |
2.52 |
0.65 |
0.78 |
8 |
A' |
893 |
857 |
31.87 |
6.58 |
0.17 |
0.30 |
9 |
A' |
643 |
617 |
33.51 |
0.55 |
0.65 |
0.79 |
10 |
A' |
157 |
151 |
17.95 |
2.45 |
0.72 |
0.84 |
11 |
A" |
3117 |
2991 |
18.20 |
77.97 |
0.75 |
0.86 |
12 |
A" |
1502 |
1442 |
8.14 |
15.58 |
0.75 |
0.86 |
13 |
A" |
1132 |
1086 |
0.00 |
1.66 |
0.75 |
0.86 |
14 |
A" |
611 |
586 |
30.78 |
0.82 |
0.75 |
0.86 |
15 |
A" |
48 |
46 |
3.18 |
1.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11200.3 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 10747.8 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 PBE1PBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.284 |
|
|
|
2 |
N |
-0.236 |
|
|
|
3 |
C |
0.381 |
|
|
|
4 |
O |
-0.300 |
|
|
|
5 |
H |
0.152 |
|
|
|
6 |
H |
0.143 |
|
|
|
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 |
|
2.583 |
1.885 |
0.000 |
3.198 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.570 |
-0.601 |
0.000 |
y |
-0.601 |
-25.024 |
0.000 |
z |
0.000 |
0.000 |
-22.536 |
|
Traceless |
| x | y | z |
x |
1.209 |
-0.601 |
0.000 |
y |
-0.601 |
-2.471 |
0.000 |
z |
0.000 |
0.000 |
1.261 |
|
Polar |
3z2-r2 | 2.522 |
x2-y2 | 2.453 |
xy | -0.601 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.606 |
1.933 |
0.000 |
y |
1.933 |
6.061 |
0.000 |
z |
0.000 |
0.000 |
3.175 |
<r2> (average value of r
2) Å
2
<r2> |
83.848 |
(<r2>)1/2 |
9.157 |