Vibrational Frequencies calculated at HSEh1PBE/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' |
3150 |
3023 |
18.67 |
|
|
|
2 |
A' |
3085 |
2960 |
13.06 |
|
|
|
3 |
A' |
3071 |
2947 |
14.02 |
|
|
|
4 |
A' |
1802 |
1729 |
432.01 |
|
|
|
5 |
A' |
1537 |
1475 |
3.19 |
|
|
|
6 |
A' |
1512 |
1451 |
6.32 |
|
|
|
7 |
A' |
1444 |
1386 |
14.54 |
|
|
|
8 |
A' |
1416 |
1359 |
93.83 |
|
|
|
9 |
A' |
1362 |
1307 |
191.86 |
|
|
|
10 |
A' |
1162 |
1115 |
16.59 |
|
|
|
11 |
A' |
1068 |
1025 |
63.92 |
|
|
|
12 |
A' |
952 |
913 |
113.40 |
|
|
|
13 |
A' |
912 |
875 |
174.89 |
|
|
|
14 |
A' |
740 |
710 |
21.22 |
|
|
|
15 |
A' |
591 |
567 |
1.15 |
|
|
|
16 |
A' |
386 |
371 |
1.01 |
|
|
|
17 |
A' |
230 |
221 |
0.40 |
|
|
|
18 |
A" |
3160 |
3033 |
33.65 |
|
|
|
19 |
A" |
3131 |
3004 |
4.84 |
|
|
|
20 |
A" |
1499 |
1439 |
9.69 |
|
|
|
21 |
A" |
1313 |
1260 |
0.69 |
|
|
|
22 |
A" |
1190 |
1142 |
4.90 |
|
|
|
23 |
A" |
829 |
796 |
0.06 |
|
|
|
24 |
A" |
798 |
766 |
17.25 |
|
|
|
25 |
A" |
262 |
251 |
0.46 |
|
|
|
26 |
A" |
135 |
129 |
1.05 |
|
|
|
27 |
A" |
87 |
84 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18411.1 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 17667.2 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.481 |
|
|
|
2 |
O |
-0.257 |
|
|
|
3 |
O |
-0.250 |
|
|
|
4 |
O |
-0.260 |
|
|
|
5 |
C |
-0.244 |
|
|
|
6 |
C |
-0.689 |
|
|
|
7 |
H |
0.245 |
|
|
|
8 |
H |
0.245 |
|
|
|
9 |
H |
0.238 |
|
|
|
10 |
H |
0.245 |
|
|
|
11 |
H |
0.245 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.400 |
0.196 |
0.000 |
3.405 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.447 |
-0.095 |
0.000 |
y |
-0.095 |
-37.969 |
0.000 |
z |
0.000 |
0.000 |
-33.038 |
|
Traceless |
| x | y | z |
x |
0.056 |
-0.095 |
0.000 |
y |
-0.095 |
-3.726 |
0.000 |
z |
0.000 |
0.000 |
3.670 |
|
Polar |
3z2-r2 | 7.341 |
x2-y2 | 2.522 |
xy | -0.095 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.136 |
-0.112 |
0.000 |
y |
-0.112 |
6.278 |
0.000 |
z |
0.000 |
0.000 |
4.274 |
<r2> (average value of r
2) Å
2
<r2> |
176.323 |
(<r2>)1/2 |
13.279 |