Vibrational Frequencies calculated at BLYP/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 |
3088 |
3076 |
3.46 |
|
|
|
| 2 |
A |
3086 |
3074 |
2.33 |
|
|
|
| 3 |
A |
3031 |
3019 |
39.16 |
|
|
|
| 4 |
A |
3025 |
3013 |
0.49 |
|
|
|
| 5 |
A |
2929 |
2917 |
68.90 |
|
|
|
| 6 |
A |
2924 |
2912 |
24.08 |
|
|
|
| 7 |
A |
1515 |
1509 |
229.30 |
|
|
|
| 8 |
A |
1480 |
1474 |
24.45 |
|
|
|
| 9 |
A |
1460 |
1455 |
4.96 |
|
|
|
| 10 |
A |
1457 |
1451 |
9.90 |
|
|
|
| 11 |
A |
1438 |
1433 |
17.21 |
|
|
|
| 12 |
A |
1426 |
1421 |
21.52 |
|
|
|
| 13 |
A |
1394 |
1388 |
19.61 |
|
|
|
| 14 |
A |
1239 |
1234 |
0.01 |
|
|
|
| 15 |
A |
1235 |
1231 |
209.88 |
|
|
|
| 16 |
A |
1220 |
1215 |
18.01 |
|
|
|
| 17 |
A |
1111 |
1107 |
68.13 |
|
|
|
| 18 |
A |
1088 |
1083 |
2.03 |
|
|
|
| 19 |
A |
1015 |
1011 |
7.13 |
|
|
|
| 20 |
A |
913 |
910 |
99.66 |
|
|
|
| 21 |
A |
813 |
809 |
14.93 |
|
|
|
| 22 |
A |
726 |
723 |
14.49 |
|
|
|
| 23 |
A |
579 |
577 |
9.12 |
|
|
|
| 24 |
A |
571 |
569 |
3.50 |
|
|
|
| 25 |
A |
397 |
396 |
2.45 |
|
|
|
| 26 |
A |
346 |
344 |
1.99 |
|
|
|
| 27 |
A |
208 |
207 |
12.58 |
|
|
|
| 28 |
A |
137 |
136 |
1.68 |
|
|
|
| 29 |
A |
136 |
136 |
0.25 |
|
|
|
| 30 |
A |
103 |
102 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20043.2 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 19965.1 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 BLYP/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.269 |
|
|
|
| 2 |
O |
-0.269 |
|
|
|
| 3 |
H |
0.116 |
|
|
|
| 4 |
H |
0.115 |
|
|
|
| 5 |
H |
0.147 |
|
|
|
| 6 |
C |
-0.156 |
|
|
|
| 7 |
H |
0.116 |
|
|
|
| 8 |
H |
0.147 |
|
|
|
| 9 |
H |
0.115 |
|
|
|
| 10 |
C |
-0.156 |
|
|
|
| 11 |
N |
0.327 |
|
|
|
| 12 |
N |
-0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-4.279 |
0.000 |
0.185 |
4.283 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.481 |
0.000 |
-0.420 |
| y |
0.000 |
-36.077 |
-0.000 |
| z |
-0.420 |
-0.000 |
-35.429 |
|
| Traceless |
| | x | y | z |
| x |
-1.729 |
0.000 |
-0.420 |
| y |
0.000 |
0.378 |
-0.000 |
| z |
-0.420 |
-0.000 |
1.350 |
|
| Polar |
| 3z2-r2 | 2.700 |
| x2-y2 | -1.405 |
| xy | 0.000 |
| xz | -0.420 |
| yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
8.505 |
0.000 |
0.029 |
| y |
0.000 |
8.306 |
0.000 |
| z |
0.029 |
0.000 |
4.866 |
<r2> (average value of r
2) Å
2
| <r2> |
153.119 |
| (<r2>)1/2 |
12.374 |