Vibrational Frequencies calculated at LSDA/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' |
3123 |
3123 |
5.71 |
|
|
|
2 |
A' |
3114 |
3114 |
4.45 |
|
|
|
3 |
A' |
3106 |
3106 |
1.43 |
|
|
|
4 |
A' |
3104 |
3104 |
1.63 |
|
|
|
5 |
A' |
3093 |
3093 |
1.09 |
|
|
|
6 |
A' |
1638 |
1638 |
9.81 |
|
|
|
7 |
A' |
1625 |
1625 |
3.02 |
|
|
|
8 |
A' |
1564 |
1564 |
200.67 |
|
|
|
9 |
A' |
1458 |
1458 |
9.92 |
|
|
|
10 |
A' |
1446 |
1446 |
30.63 |
|
|
|
11 |
A' |
1420 |
1420 |
15.93 |
|
|
|
12 |
A' |
1275 |
1275 |
6.02 |
|
|
|
13 |
A' |
1170 |
1170 |
73.75 |
|
|
|
14 |
A' |
1140 |
1140 |
1.04 |
|
|
|
15 |
A' |
1101 |
1101 |
96.47 |
|
|
|
16 |
A' |
1057 |
1057 |
8.72 |
|
|
|
17 |
A' |
1016 |
1016 |
17.02 |
|
|
|
18 |
A' |
955 |
955 |
1.49 |
|
|
|
19 |
A' |
819 |
819 |
22.91 |
|
|
|
20 |
A' |
669 |
669 |
6.80 |
|
|
|
21 |
A' |
601 |
601 |
0.14 |
|
|
|
22 |
A' |
446 |
446 |
0.32 |
|
|
|
23 |
A' |
254 |
254 |
2.15 |
|
|
|
24 |
A" |
991 |
991 |
0.05 |
|
|
|
25 |
A" |
975 |
975 |
0.04 |
|
|
|
26 |
A" |
932 |
932 |
4.47 |
|
|
|
27 |
A" |
835 |
835 |
0.00 |
|
|
|
28 |
A" |
752 |
752 |
57.38 |
|
|
|
29 |
A" |
667 |
667 |
23.59 |
|
|
|
30 |
A" |
452 |
452 |
2.11 |
|
|
|
31 |
A" |
404 |
404 |
0.02 |
|
|
|
32 |
A" |
236 |
236 |
0.46 |
|
|
|
33 |
A" |
111 |
111 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20772.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20772.7 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 LSDA/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.660 |
|
|
|
2 |
C |
-0.106 |
|
|
|
3 |
C |
0.028 |
|
|
|
4 |
C |
-0.268 |
|
|
|
5 |
C |
-0.046 |
|
|
|
6 |
C |
-0.270 |
|
|
|
7 |
N |
-0.504 |
|
|
|
8 |
O |
-0.243 |
|
|
|
9 |
H |
0.167 |
|
|
|
10 |
H |
0.141 |
|
|
|
11 |
H |
0.138 |
|
|
|
12 |
H |
0.141 |
|
|
|
13 |
H |
0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.234 |
-3.875 |
0.000 |
4.067 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.983 |
2.337 |
0.000 |
y |
2.337 |
-49.032 |
0.000 |
z |
0.000 |
0.000 |
-48.059 |
|
Traceless |
| x | y | z |
x |
6.563 |
2.337 |
0.000 |
y |
2.337 |
-4.011 |
0.000 |
z |
0.000 |
0.000 |
-2.551 |
|
Polar |
3z2-r2 | -5.102 |
x2-y2 | 7.049 |
xy | 2.337 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.992 |
-1.771 |
0.000 |
y |
-1.771 |
17.177 |
0.000 |
z |
0.000 |
0.000 |
7.048 |
<r2> (average value of r
2) Å
2
<r2> |
245.465 |
(<r2>)1/2 |
15.667 |