Vibrational Frequencies calculated at BLYP/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 |
3112 |
3088 |
7.13 |
|
|
|
2 |
A |
3107 |
3083 |
1.22 |
|
|
|
3 |
A |
3063 |
3040 |
35.28 |
|
|
|
4 |
A |
3058 |
3035 |
0.03 |
|
|
|
5 |
A |
2968 |
2946 |
45.16 |
|
|
|
6 |
A |
2962 |
2940 |
25.72 |
|
|
|
7 |
A |
1518 |
1506 |
25.40 |
|
|
|
8 |
A |
1507 |
1496 |
6.15 |
|
|
|
9 |
A |
1490 |
1478 |
11.91 |
|
|
|
10 |
A |
1475 |
1464 |
6.19 |
|
|
|
11 |
A |
1459 |
1448 |
14.45 |
|
|
|
12 |
A |
1440 |
1429 |
0.08 |
|
|
|
13 |
A |
1380 |
1369 |
156.88 |
|
|
|
14 |
A |
1250 |
1240 |
4.01 |
|
|
|
15 |
A |
1237 |
1227 |
9.50 |
|
|
|
16 |
A |
1169 |
1160 |
86.02 |
|
|
|
17 |
A |
1115 |
1107 |
192.02 |
|
|
|
18 |
A |
1115 |
1106 |
2.24 |
|
|
|
19 |
A |
1035 |
1027 |
11.87 |
|
|
|
20 |
A |
929 |
922 |
42.69 |
|
|
|
21 |
A |
764 |
758 |
6.15 |
|
|
|
22 |
A |
671 |
666 |
12.40 |
|
|
|
23 |
A |
575 |
570 |
9.95 |
|
|
|
24 |
A |
569 |
564 |
0.33 |
|
|
|
25 |
A |
399 |
396 |
4.23 |
|
|
|
26 |
A |
327 |
324 |
2.80 |
|
|
|
27 |
A |
163 |
162 |
6.64 |
|
|
|
28 |
A |
129 |
128 |
0.01 |
|
|
|
29 |
A |
86 |
85 |
0.19 |
|
|
|
30 |
A |
63 |
62 |
3.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20066.3 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 19913.8 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.289 |
|
|
|
2 |
O |
-0.289 |
|
|
|
3 |
H |
0.159 |
|
|
|
4 |
H |
0.143 |
|
|
|
5 |
H |
0.187 |
|
|
|
6 |
C |
-0.214 |
|
|
|
7 |
H |
0.159 |
|
|
|
8 |
H |
0.187 |
|
|
|
9 |
H |
0.143 |
|
|
|
10 |
C |
-0.214 |
|
|
|
11 |
N |
0.271 |
|
|
|
12 |
N |
-0.243 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-5.030 |
0.000 |
0.129 |
5.032 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.685 |
0.000 |
-0.297 |
y |
0.000 |
-35.858 |
0.000 |
z |
-0.297 |
0.000 |
-35.065 |
|
Traceless |
| x | y | z |
x |
-2.223 |
0.000 |
-0.297 |
y |
0.000 |
0.517 |
0.000 |
z |
-0.297 |
0.000 |
1.706 |
|
Polar |
3z2-r2 | 3.413 |
x2-y2 | -1.826 |
xy | 0.000 |
xz | -0.297 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
156.818 |
(<r2>)1/2 |
12.523 |