Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3612 |
3571 |
32.44 |
|
|
|
2 |
A' |
3433 |
3394 |
3.31 |
|
|
|
3 |
A' |
3086 |
3051 |
9.84 |
|
|
|
4 |
A' |
2987 |
2953 |
5.44 |
|
|
|
5 |
A' |
1683 |
1664 |
214.77 |
|
|
|
6 |
A' |
1436 |
1419 |
23.93 |
|
|
|
7 |
A' |
1390 |
1374 |
58.71 |
|
|
|
8 |
A' |
1339 |
1324 |
0.80 |
|
|
|
9 |
A' |
1220 |
1206 |
90.59 |
|
|
|
10 |
A' |
1060 |
1048 |
162.65 |
|
|
|
11 |
A' |
978 |
967 |
48.70 |
|
|
|
12 |
A' |
851 |
841 |
2.03 |
|
|
|
13 |
A' |
535 |
528 |
39.58 |
|
|
|
14 |
A' |
416 |
411 |
2.28 |
|
|
|
15 |
A" |
3051 |
3016 |
4.59 |
|
|
|
16 |
A" |
1425 |
1409 |
11.09 |
|
|
|
17 |
A" |
1032 |
1020 |
6.15 |
|
|
|
18 |
A" |
813 |
804 |
21.97 |
|
|
|
19 |
A" |
622 |
615 |
133.09 |
|
|
|
20 |
A" |
511 |
505 |
16.11 |
|
|
|
21 |
A" |
121 |
120 |
0.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15799.5 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15619.4 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 PBEPBEultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.010 |
|
|
|
2 |
C |
-0.373 |
|
|
|
3 |
N |
-0.267 |
|
|
|
4 |
O |
-0.247 |
|
|
|
5 |
H |
0.122 |
|
|
|
6 |
H |
0.149 |
|
|
|
7 |
H |
0.149 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
H |
0.281 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.204 |
-1.022 |
0.000 |
1.579 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.624 |
-1.148 |
0.000 |
y |
-1.148 |
-27.680 |
0.000 |
z |
0.000 |
0.000 |
-25.357 |
|
Traceless |
| x | y | z |
x |
5.894 |
-1.148 |
0.000 |
y |
-1.148 |
-4.690 |
0.000 |
z |
0.000 |
0.000 |
-1.205 |
|
Polar |
3z2-r2 | -2.409 |
x2-y2 | 7.056 |
xy | -1.148 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.924 |
0.165 |
0.000 |
y |
0.165 |
6.655 |
0.000 |
z |
0.000 |
0.000 |
3.889 |
<r2> (average value of r
2) Å
2
<r2> |
75.657 |
(<r2>)1/2 |
8.698 |