Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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 |
3097 |
3080 |
2.66 |
|
|
|
2 |
A |
3095 |
3078 |
2.27 |
|
|
|
3 |
A |
3037 |
3020 |
33.88 |
|
|
|
4 |
A |
3032 |
3015 |
0.42 |
|
|
|
5 |
A |
2938 |
2922 |
55.76 |
|
|
|
6 |
A |
2933 |
2917 |
24.59 |
|
|
|
7 |
A |
1545 |
1537 |
218.17 |
|
|
|
8 |
A |
1476 |
1467 |
23.52 |
|
|
|
9 |
A |
1457 |
1449 |
1.04 |
|
|
|
10 |
A |
1457 |
1449 |
6.19 |
|
|
|
11 |
A |
1436 |
1428 |
14.90 |
|
|
|
12 |
A |
1424 |
1416 |
23.20 |
|
|
|
13 |
A |
1390 |
1382 |
8.38 |
|
|
|
14 |
A |
1254 |
1247 |
207.85 |
|
|
|
15 |
A |
1250 |
1243 |
0.45 |
|
|
|
16 |
A |
1225 |
1219 |
6.79 |
|
|
|
17 |
A |
1118 |
1111 |
57.18 |
|
|
|
18 |
A |
1092 |
1086 |
2.66 |
|
|
|
19 |
A |
1017 |
1012 |
8.16 |
|
|
|
20 |
A |
926 |
921 |
85.63 |
|
|
|
21 |
A |
814 |
810 |
13.17 |
|
|
|
22 |
A |
733 |
729 |
11.94 |
|
|
|
23 |
A |
581 |
578 |
8.22 |
|
|
|
24 |
A |
578 |
575 |
1.48 |
|
|
|
25 |
A |
399 |
397 |
2.89 |
|
|
|
26 |
A |
348 |
346 |
1.88 |
|
|
|
27 |
A |
196 |
195 |
9.52 |
|
|
|
28 |
A |
133 |
132 |
0.17 |
|
|
|
29 |
A |
124 |
123 |
1.48 |
|
|
|
30 |
A |
90 |
89 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20096.3 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 19985.8 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.351 |
|
|
|
2 |
O |
-0.351 |
|
|
|
3 |
H |
0.121 |
|
|
|
4 |
H |
0.122 |
|
|
|
5 |
H |
0.155 |
|
|
|
6 |
C |
-0.295 |
|
|
|
7 |
H |
0.121 |
|
|
|
8 |
H |
0.155 |
|
|
|
9 |
H |
0.122 |
|
|
|
10 |
C |
-0.295 |
|
|
|
11 |
N |
0.495 |
|
|
|
12 |
N |
0.003 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.075 |
0.000 |
0.130 |
4.078 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.764 |
-0.000 |
0.357 |
y |
-0.000 |
-35.468 |
0.000 |
z |
0.357 |
0.000 |
-34.616 |
|
Traceless |
| x | y | z |
x |
-1.722 |
-0.000 |
0.357 |
y |
-0.000 |
0.222 |
0.000 |
z |
0.357 |
0.000 |
1.500 |
|
Polar |
3z2-r2 | 2.999 |
x2-y2 | -1.296 |
xy | -0.000 |
xz | 0.357 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.535 |
0.000 |
-0.029 |
y |
0.000 |
8.053 |
0.000 |
z |
-0.029 |
0.000 |
4.927 |
<r2> (average value of r
2) Å
2
<r2> |
152.212 |
(<r2>)1/2 |
12.337 |