Vibrational Frequencies calculated at B3PW91/3-21G*
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' |
3513 |
3370 |
14.59 |
|
|
|
2 |
A' |
3419 |
3280 |
1.58 |
|
|
|
3 |
A' |
3171 |
3042 |
9.74 |
|
|
|
4 |
A' |
3074 |
2949 |
3.33 |
|
|
|
5 |
A' |
1747 |
1676 |
141.78 |
|
|
|
6 |
A' |
1534 |
1472 |
36.10 |
|
|
|
7 |
A' |
1453 |
1394 |
62.31 |
|
|
|
8 |
A' |
1429 |
1371 |
5.24 |
|
|
|
9 |
A' |
1238 |
1188 |
107.81 |
|
|
|
10 |
A' |
1081 |
1037 |
146.50 |
|
|
|
11 |
A' |
1010 |
969 |
104.85 |
|
|
|
12 |
A' |
851 |
817 |
1.29 |
|
|
|
13 |
A' |
537 |
515 |
42.78 |
|
|
|
14 |
A' |
402 |
385 |
3.16 |
|
|
|
15 |
A" |
3139 |
3012 |
4.41 |
|
|
|
16 |
A" |
1531 |
1469 |
10.56 |
|
|
|
17 |
A" |
1108 |
1063 |
16.92 |
|
|
|
18 |
A" |
851 |
817 |
33.27 |
|
|
|
19 |
A" |
657 |
631 |
167.84 |
|
|
|
20 |
A" |
525 |
504 |
24.35 |
|
|
|
21 |
A" |
100 |
96 |
1.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16184.4 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15527.3 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.514 |
|
|
|
2 |
C |
-0.668 |
|
|
|
3 |
N |
-0.645 |
|
|
|
4 |
O |
-0.569 |
|
|
|
5 |
H |
0.218 |
|
|
|
6 |
H |
0.253 |
|
|
|
7 |
H |
0.253 |
|
|
|
8 |
H |
0.270 |
|
|
|
9 |
H |
0.374 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.363 |
-0.519 |
0.000 |
1.459 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.658 |
-0.493 |
0.000 |
y |
-0.493 |
-26.595 |
0.000 |
z |
0.000 |
0.000 |
-24.494 |
|
Traceless |
| x | y | z |
x |
5.887 |
-0.493 |
0.000 |
y |
-0.493 |
-4.519 |
0.000 |
z |
0.000 |
0.000 |
-1.368 |
|
Polar |
3z2-r2 | -2.735 |
x2-y2 | 6.938 |
xy | -0.493 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.730 |
0.245 |
0.000 |
y |
0.245 |
5.229 |
0.000 |
z |
0.000 |
0.000 |
2.381 |
<r2> (average value of r
2) Å
2
<r2> |
75.507 |
(<r2>)1/2 |
8.689 |