Vibrational Frequencies calculated at B1B95/3-21G
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' |
3511 |
3359 |
12.40 |
|
|
|
2 |
A' |
3452 |
3302 |
0.31 |
|
|
|
3 |
A' |
3090 |
2956 |
10.08 |
|
|
|
4 |
A' |
1807 |
1729 |
176.70 |
|
|
|
5 |
A' |
1735 |
1660 |
20.75 |
|
|
|
6 |
A' |
1495 |
1430 |
25.17 |
|
|
|
7 |
A' |
1399 |
1338 |
35.80 |
|
|
|
8 |
A' |
1334 |
1277 |
2.15 |
|
|
|
9 |
A' |
1145 |
1096 |
18.94 |
|
|
|
10 |
A' |
1102 |
1055 |
224.42 |
|
|
|
11 |
A' |
848 |
811 |
17.81 |
|
|
|
12 |
A' |
737 |
705 |
296.63 |
|
|
|
13 |
A' |
627 |
600 |
2.37 |
|
|
|
14 |
A' |
454 |
434 |
42.75 |
|
|
|
15 |
A' |
230 |
220 |
14.53 |
|
|
|
16 |
A" |
3546 |
3392 |
1.25 |
|
|
|
17 |
A" |
3132 |
2996 |
4.52 |
|
|
|
18 |
A" |
1391 |
1331 |
0.60 |
|
|
|
19 |
A" |
1210 |
1158 |
0.75 |
|
|
|
20 |
A" |
924 |
884 |
4.70 |
|
|
|
21 |
A" |
667 |
638 |
126.14 |
|
|
|
22 |
A" |
512 |
489 |
51.31 |
|
|
|
23 |
A" |
213 |
203 |
51.84 |
|
|
|
24 |
A" |
46 |
44 |
14.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17302.2 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16553.0 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.594 |
|
|
|
2 |
O |
-0.485 |
|
|
|
3 |
O |
-0.568 |
|
|
|
4 |
C |
-0.356 |
|
|
|
5 |
N |
-0.664 |
|
|
|
6 |
H |
0.375 |
|
|
|
7 |
H |
0.263 |
|
|
|
8 |
H |
0.263 |
|
|
|
9 |
H |
0.288 |
|
|
|
10 |
H |
0.288 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.470 |
1.188 |
0.000 |
1.277 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.921 |
-2.578 |
0.000 |
y |
-2.578 |
-28.957 |
0.000 |
z |
0.000 |
0.000 |
-26.612 |
|
Traceless |
| x | y | z |
x |
-4.137 |
-2.578 |
0.000 |
y |
-2.578 |
0.310 |
0.000 |
z |
0.000 |
0.000 |
3.827 |
|
Polar |
3z2-r2 | 7.654 |
x2-y2 | -2.964 |
xy | -2.578 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.869 |
-0.424 |
0.000 |
y |
-0.424 |
4.934 |
0.000 |
z |
0.000 |
0.000 |
3.195 |
<r2> (average value of r
2) Å
2
<r2> |
117.954 |
(<r2>)1/2 |
10.861 |