Vibrational Frequencies calculated at B1B95/STO-3G
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 |
3496 |
3087 |
10.17 |
|
|
|
2 |
A |
3494 |
3085 |
0.25 |
|
|
|
3 |
A |
3468 |
3062 |
0.73 |
|
|
|
4 |
A |
3466 |
3061 |
2.53 |
|
|
|
5 |
A |
3301 |
2915 |
1.35 |
|
|
|
6 |
A |
3298 |
2912 |
13.31 |
|
|
|
7 |
A |
1703 |
1504 |
18.14 |
|
|
|
8 |
A |
1654 |
1461 |
1.20 |
|
|
|
9 |
A |
1648 |
1455 |
3.34 |
|
|
|
10 |
A |
1643 |
1451 |
21.58 |
|
|
|
11 |
A |
1636 |
1445 |
22.24 |
|
|
|
12 |
A |
1535 |
1355 |
1.58 |
|
|
|
13 |
A |
1508 |
1331 |
10.31 |
|
|
|
14 |
A |
1319 |
1164 |
10.34 |
|
|
|
15 |
A |
1295 |
1143 |
2.62 |
|
|
|
16 |
A |
1287 |
1137 |
87.08 |
|
|
|
17 |
A |
1181 |
1043 |
5.33 |
|
|
|
18 |
A |
1153 |
1018 |
2.87 |
|
|
|
19 |
A |
1106 |
976 |
0.07 |
|
|
|
20 |
A |
948 |
837 |
56.28 |
|
|
|
21 |
A |
776 |
686 |
49.11 |
|
|
|
22 |
A |
609 |
538 |
3.90 |
|
|
|
23 |
A |
525 |
464 |
0.15 |
|
|
|
24 |
A |
520 |
459 |
3.69 |
|
|
|
25 |
A |
400 |
353 |
3.00 |
|
|
|
26 |
A |
370 |
327 |
1.87 |
|
|
|
27 |
A |
322 |
284 |
9.06 |
|
|
|
28 |
A |
184 |
162 |
0.33 |
|
|
|
29 |
A |
174 |
153 |
0.58 |
|
|
|
30 |
A |
98 |
87 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22057.5 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 19476.8 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 B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.124 |
|
|
|
2 |
O |
-0.124 |
|
|
|
3 |
H |
0.083 |
|
|
|
4 |
H |
0.099 |
|
|
|
5 |
H |
0.115 |
|
|
|
6 |
C |
-0.166 |
|
|
|
7 |
H |
0.083 |
|
|
|
8 |
H |
0.115 |
|
|
|
9 |
H |
0.099 |
|
|
|
10 |
C |
-0.166 |
|
|
|
11 |
N |
0.135 |
|
|
|
12 |
N |
-0.148 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.405 |
0.000 |
0.866 |
2.556 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.028 |
0.001 |
-0.894 |
y |
0.001 |
-32.714 |
0.000 |
z |
-0.894 |
0.000 |
-32.778 |
|
Traceless |
| x | y | z |
x |
-0.282 |
0.001 |
-0.894 |
y |
0.001 |
0.189 |
0.000 |
z |
-0.894 |
0.000 |
0.093 |
|
Polar |
3z2-r2 | 0.187 |
x2-y2 | -0.314 |
xy | 0.001 |
xz | -0.894 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.169 |
-0.000 |
0.217 |
y |
-0.000 |
4.785 |
0.000 |
z |
0.217 |
0.000 |
2.069 |
<r2> (average value of r
2) Å
2
<r2> |
156.448 |
(<r2>)1/2 |
12.508 |