Vibrational Frequencies calculated at B1B95/6-31G*
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' |
3747 |
3557 |
50.84 |
|
|
|
2 |
A' |
3526 |
3348 |
0.86 |
|
|
|
3 |
A' |
3090 |
2934 |
15.67 |
|
|
|
4 |
A' |
1889 |
1793 |
273.27 |
|
|
|
5 |
A' |
1719 |
1632 |
22.31 |
|
|
|
6 |
A' |
1483 |
1408 |
13.51 |
|
|
|
7 |
A' |
1441 |
1368 |
36.79 |
|
|
|
8 |
A' |
1335 |
1267 |
12.58 |
|
|
|
9 |
A' |
1203 |
1142 |
168.51 |
|
|
|
10 |
A' |
1173 |
1114 |
105.83 |
|
|
|
11 |
A' |
970 |
920 |
164.23 |
|
|
|
12 |
A' |
850 |
807 |
79.37 |
|
|
|
13 |
A' |
643 |
611 |
9.70 |
|
|
|
14 |
A' |
467 |
443 |
36.40 |
|
|
|
15 |
A' |
257 |
244 |
10.23 |
|
|
|
16 |
A" |
3608 |
3425 |
2.04 |
|
|
|
17 |
A" |
3133 |
2974 |
7.81 |
|
|
|
18 |
A" |
1405 |
1334 |
0.36 |
|
|
|
19 |
A" |
1194 |
1134 |
1.12 |
|
|
|
20 |
A" |
931 |
884 |
4.28 |
|
|
|
21 |
A" |
686 |
651 |
110.23 |
|
|
|
22 |
A" |
515 |
489 |
32.40 |
|
|
|
23 |
A" |
232 |
220 |
54.34 |
|
|
|
24 |
A" |
64 |
61 |
6.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17780.0 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 16878.6 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.545 |
|
|
|
2 |
O |
-0.464 |
|
|
|
3 |
O |
-0.573 |
|
|
|
4 |
C |
-0.277 |
|
|
|
5 |
N |
-0.710 |
|
|
|
6 |
H |
0.425 |
|
|
|
7 |
H |
0.205 |
|
|
|
8 |
H |
0.205 |
|
|
|
9 |
H |
0.322 |
|
|
|
10 |
H |
0.322 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.654 |
1.151 |
0.000 |
1.324 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.712 |
-2.361 |
0.000 |
y |
-2.361 |
-29.466 |
0.000 |
z |
0.000 |
0.000 |
-26.769 |
|
Traceless |
| x | y | z |
x |
-3.595 |
-2.361 |
0.000 |
y |
-2.361 |
-0.226 |
0.000 |
z |
0.000 |
0.000 |
3.820 |
|
Polar |
3z2-r2 | 7.641 |
x2-y2 | -2.246 |
xy | -2.361 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.347 |
-0.310 |
0.000 |
y |
-0.310 |
5.418 |
0.000 |
z |
0.000 |
0.000 |
3.701 |
<r2> (average value of r
2) Å
2
<r2> |
116.402 |
(<r2>)1/2 |
10.789 |