Vibrational Frequencies calculated at B3PW91/6-311+G(3df,2p)
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' |
3786 |
3625 |
52.56 |
|
|
|
2 |
A' |
3552 |
3400 |
6.98 |
|
|
|
3 |
A' |
3151 |
3017 |
9.38 |
|
|
|
4 |
A' |
3051 |
2921 |
4.89 |
|
|
|
5 |
A' |
1745 |
1671 |
253.45 |
|
|
|
6 |
A' |
1478 |
1415 |
24.29 |
|
|
|
7 |
A' |
1437 |
1376 |
70.73 |
|
|
|
8 |
A' |
1382 |
1323 |
1.81 |
|
|
|
9 |
A' |
1256 |
1202 |
94.62 |
|
|
|
10 |
A' |
1099 |
1052 |
171.68 |
|
|
|
11 |
A' |
1012 |
969 |
38.71 |
|
|
|
12 |
A' |
879 |
841 |
1.88 |
|
|
|
13 |
A' |
551 |
528 |
39.96 |
|
|
|
14 |
A' |
424 |
406 |
1.82 |
|
|
|
15 |
A" |
3116 |
2983 |
4.33 |
|
|
|
16 |
A" |
1467 |
1404 |
9.28 |
|
|
|
17 |
A" |
1061 |
1016 |
6.49 |
|
|
|
18 |
A" |
841 |
805 |
24.13 |
|
|
|
19 |
A" |
631 |
604 |
113.00 |
|
|
|
20 |
A" |
526 |
503 |
24.40 |
|
|
|
21 |
A" |
126 |
121 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16283.9 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 15588.6 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 B3PW91/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.863 |
|
|
|
2 |
C |
-0.187 |
|
|
|
3 |
N |
-0.959 |
|
|
|
4 |
O |
-0.577 |
|
|
|
5 |
H |
0.138 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.147 |
|
|
|
8 |
H |
0.176 |
|
|
|
9 |
H |
0.253 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.096 |
-1.190 |
0.000 |
1.618 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.496 |
-1.483 |
0.000 |
y |
-1.483 |
-27.335 |
0.000 |
z |
0.000 |
0.000 |
-25.164 |
|
Traceless |
| x | y | z |
x |
5.754 |
-1.483 |
0.000 |
y |
-1.483 |
-4.505 |
0.000 |
z |
0.000 |
0.000 |
-1.249 |
|
Polar |
3z2-r2 | -2.499 |
x2-y2 | 6.839 |
xy | -1.483 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.094 |
0.097 |
0.000 |
y |
0.097 |
6.829 |
0.000 |
z |
0.000 |
0.000 |
4.345 |
<r2> (average value of r
2) Å
2
<r2> |
74.556 |
(<r2>)1/2 |
8.635 |