Vibrational Frequencies calculated at LSDA/6-31G**
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' |
3101 |
3043 |
4.91 |
|
|
|
2 |
A' |
3007 |
2951 |
6.53 |
|
|
|
3 |
A' |
2984 |
2928 |
8.98 |
|
|
|
4 |
A' |
1799 |
1766 |
310.69 |
|
|
|
5 |
A' |
1464 |
1437 |
3.90 |
|
|
|
6 |
A' |
1441 |
1414 |
5.78 |
|
|
|
7 |
A' |
1392 |
1366 |
91.32 |
|
|
|
8 |
A' |
1358 |
1333 |
99.00 |
|
|
|
9 |
A' |
1295 |
1271 |
74.58 |
|
|
|
10 |
A' |
1131 |
1110 |
22.64 |
|
|
|
11 |
A' |
1072 |
1052 |
42.40 |
|
|
|
12 |
A' |
919 |
902 |
46.32 |
|
|
|
13 |
A' |
863 |
847 |
195.92 |
|
|
|
14 |
A' |
708 |
695 |
17.59 |
|
|
|
15 |
A' |
570 |
559 |
0.14 |
|
|
|
16 |
A' |
382 |
375 |
1.11 |
|
|
|
17 |
A' |
227 |
223 |
0.46 |
|
|
|
18 |
A" |
3101 |
3043 |
7.94 |
|
|
|
19 |
A" |
3031 |
2974 |
9.65 |
|
|
|
20 |
A" |
1427 |
1400 |
10.16 |
|
|
|
21 |
A" |
1236 |
1213 |
0.48 |
|
|
|
22 |
A" |
1137 |
1115 |
4.75 |
|
|
|
23 |
A" |
792 |
777 |
0.66 |
|
|
|
24 |
A" |
759 |
745 |
15.22 |
|
|
|
25 |
A" |
260 |
255 |
0.36 |
|
|
|
26 |
A" |
148 |
145 |
0.74 |
|
|
|
27 |
A" |
77 |
76 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17839.8 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 17506.2 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.652 |
|
|
|
2 |
O |
-0.320 |
|
|
|
3 |
O |
-0.322 |
|
|
|
4 |
O |
-0.327 |
|
|
|
5 |
C |
-0.055 |
|
|
|
6 |
C |
-0.461 |
|
|
|
7 |
H |
0.165 |
|
|
|
8 |
H |
0.165 |
|
|
|
9 |
H |
0.161 |
|
|
|
10 |
H |
0.171 |
|
|
|
11 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.220 |
0.255 |
0.000 |
3.230 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.807 |
-0.344 |
0.000 |
y |
-0.344 |
-37.144 |
0.000 |
z |
0.000 |
0.000 |
-32.953 |
|
Traceless |
| x | y | z |
x |
0.241 |
-0.344 |
0.000 |
y |
-0.344 |
-3.264 |
0.000 |
z |
0.000 |
0.000 |
3.022 |
|
Polar |
3z2-r2 | 6.045 |
x2-y2 | 2.337 |
xy | -0.344 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.440 |
-0.254 |
0.000 |
y |
-0.254 |
6.212 |
0.000 |
z |
0.000 |
0.000 |
4.355 |
<r2> (average value of r
2) Å
2
<r2> |
175.428 |
(<r2>)1/2 |
13.245 |