Vibrational Frequencies calculated at PBE1PBE/6-311G*
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' |
3152 |
3021 |
17.95 |
|
|
|
2 |
A' |
3087 |
2959 |
12.72 |
|
|
|
3 |
A' |
3073 |
2945 |
13.64 |
|
|
|
4 |
A' |
1806 |
1731 |
432.53 |
|
|
|
5 |
A' |
1537 |
1473 |
3.15 |
|
|
|
6 |
A' |
1512 |
1449 |
6.29 |
|
|
|
7 |
A' |
1445 |
1385 |
18.25 |
|
|
|
8 |
A' |
1417 |
1358 |
100.77 |
|
|
|
9 |
A' |
1364 |
1307 |
183.41 |
|
|
|
10 |
A' |
1163 |
1115 |
17.53 |
|
|
|
11 |
A' |
1072 |
1028 |
66.50 |
|
|
|
12 |
A' |
956 |
916 |
125.85 |
|
|
|
13 |
A' |
915 |
877 |
159.04 |
|
|
|
14 |
A' |
743 |
712 |
18.40 |
|
|
|
15 |
A' |
592 |
568 |
1.19 |
|
|
|
16 |
A' |
387 |
371 |
1.11 |
|
|
|
17 |
A' |
231 |
221 |
0.39 |
|
|
|
18 |
A" |
3162 |
3031 |
32.42 |
|
|
|
19 |
A" |
3133 |
3003 |
4.82 |
|
|
|
20 |
A" |
1499 |
1437 |
9.71 |
|
|
|
21 |
A" |
1314 |
1259 |
0.70 |
|
|
|
22 |
A" |
1190 |
1141 |
4.92 |
|
|
|
23 |
A" |
829 |
795 |
0.09 |
|
|
|
24 |
A" |
800 |
766 |
17.26 |
|
|
|
25 |
A" |
262 |
251 |
0.45 |
|
|
|
26 |
A" |
135 |
130 |
1.05 |
|
|
|
27 |
A" |
89 |
85 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18430.8 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 17666.0 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.486 |
|
|
|
2 |
O |
-0.257 |
|
|
|
3 |
O |
-0.253 |
|
|
|
4 |
O |
-0.262 |
|
|
|
5 |
C |
-0.245 |
|
|
|
6 |
C |
-0.692 |
|
|
|
7 |
H |
0.246 |
|
|
|
8 |
H |
0.246 |
|
|
|
9 |
H |
0.239 |
|
|
|
10 |
H |
0.246 |
|
|
|
11 |
H |
0.246 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.401 |
0.197 |
0.000 |
3.406 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.454 |
-0.090 |
0.000 |
y |
-0.090 |
-37.951 |
0.000 |
z |
0.000 |
0.000 |
-33.028 |
|
Traceless |
| x | y | z |
x |
0.036 |
-0.090 |
0.000 |
y |
-0.090 |
-3.711 |
0.000 |
z |
0.000 |
0.000 |
3.675 |
|
Polar |
3z2-r2 | 7.350 |
x2-y2 | 2.498 |
xy | -0.090 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.111 |
-0.105 |
0.000 |
y |
-0.105 |
6.270 |
0.000 |
z |
0.000 |
0.000 |
4.270 |
<r2> (average value of r
2) Å
2
<r2> |
176.142 |
(<r2>)1/2 |
13.272 |