Vibrational Frequencies calculated at HSEh1PBE/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' |
3142 |
3020 |
12.63 |
|
|
|
2 |
A' |
3072 |
2953 |
10.95 |
|
|
|
3 |
A' |
3063 |
2944 |
10.23 |
|
|
|
4 |
A' |
1778 |
1708 |
441.55 |
|
|
|
5 |
A' |
1517 |
1458 |
2.87 |
|
|
|
6 |
A' |
1493 |
1435 |
6.10 |
|
|
|
7 |
A' |
1428 |
1373 |
24.06 |
|
|
|
8 |
A' |
1404 |
1350 |
73.74 |
|
|
|
9 |
A' |
1351 |
1298 |
189.62 |
|
|
|
10 |
A' |
1153 |
1108 |
13.11 |
|
|
|
11 |
A' |
1064 |
1022 |
67.52 |
|
|
|
12 |
A' |
947 |
910 |
129.63 |
|
|
|
13 |
A' |
908 |
872 |
154.38 |
|
|
|
14 |
A' |
737 |
708 |
17.36 |
|
|
|
15 |
A' |
589 |
566 |
1.30 |
|
|
|
16 |
A' |
384 |
369 |
0.92 |
|
|
|
17 |
A' |
230 |
221 |
0.46 |
|
|
|
18 |
A" |
3150 |
3027 |
22.38 |
|
|
|
19 |
A" |
3117 |
2996 |
4.50 |
|
|
|
20 |
A" |
1479 |
1422 |
7.80 |
|
|
|
21 |
A" |
1295 |
1245 |
0.85 |
|
|
|
22 |
A" |
1179 |
1133 |
3.98 |
|
|
|
23 |
A" |
825 |
793 |
0.59 |
|
|
|
24 |
A" |
806 |
775 |
15.14 |
|
|
|
25 |
A" |
255 |
245 |
0.41 |
|
|
|
26 |
A" |
135 |
129 |
0.78 |
|
|
|
27 |
A" |
87 |
84 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18294.7 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 17583.0 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 HSEh1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.467 |
|
|
|
2 |
O |
-0.200 |
|
|
|
3 |
O |
-0.239 |
|
|
|
4 |
O |
-0.266 |
|
|
|
5 |
C |
-0.000 |
|
|
|
6 |
C |
-0.286 |
|
|
|
7 |
H |
0.102 |
|
|
|
8 |
H |
0.102 |
|
|
|
9 |
H |
0.101 |
|
|
|
10 |
H |
0.110 |
|
|
|
11 |
H |
0.110 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.414 |
0.248 |
0.000 |
3.423 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.444 |
-0.130 |
0.000 |
y |
-0.130 |
-37.690 |
0.000 |
z |
0.000 |
0.000 |
-33.017 |
|
Traceless |
| x | y | z |
x |
-0.090 |
-0.130 |
0.000 |
y |
-0.130 |
-3.459 |
0.000 |
z |
0.000 |
0.000 |
3.550 |
|
Polar |
3z2-r2 | 7.100 |
x2-y2 | 2.246 |
xy | -0.130 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.783 |
-0.200 |
0.000 |
y |
-0.200 |
6.759 |
0.000 |
z |
0.000 |
0.000 |
4.815 |
<r2> (average value of r
2) Å
2
<r2> |
175.910 |
(<r2>)1/2 |
13.263 |