Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
3195 |
3166 |
1.85 |
|
|
|
2 |
A1 |
3023 |
2995 |
1.10 |
|
|
|
3 |
A1 |
1714 |
1699 |
6.62 |
|
|
|
4 |
A1 |
1576 |
1562 |
5.24 |
|
|
|
5 |
A1 |
1411 |
1398 |
20.80 |
|
|
|
6 |
A1 |
1170 |
1159 |
89.43 |
|
|
|
7 |
A1 |
1058 |
1049 |
53.15 |
|
|
|
8 |
A1 |
815 |
808 |
1.74 |
|
|
|
9 |
A1 |
556 |
551 |
5.29 |
|
|
|
10 |
A1 |
359 |
356 |
8.43 |
|
|
|
11 |
A2 |
1166 |
1156 |
0.00 |
|
|
|
12 |
A2 |
1020 |
1011 |
0.00 |
|
|
|
13 |
A2 |
659 |
653 |
0.00 |
|
|
|
14 |
A2 |
266 |
263 |
0.00 |
|
|
|
15 |
B1 |
3066 |
3038 |
0.01 |
|
|
|
16 |
B1 |
952 |
944 |
39.75 |
|
|
|
17 |
B1 |
803 |
796 |
22.23 |
|
|
|
18 |
B1 |
441 |
437 |
6.55 |
|
|
|
19 |
B1 |
98 |
97 |
13.83 |
|
|
|
20 |
B2 |
3169 |
3141 |
0.21 |
|
|
|
21 |
B2 |
1680 |
1665 |
239.23 |
|
|
|
22 |
B2 |
1313 |
1301 |
16.80 |
|
|
|
23 |
B2 |
1222 |
1211 |
8.48 |
|
|
|
24 |
B2 |
1064 |
1054 |
1.31 |
|
|
|
25 |
B2 |
785 |
778 |
1.79 |
|
|
|
26 |
B2 |
678 |
672 |
2.51 |
|
|
|
27 |
B2 |
494 |
490 |
0.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16877.2 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 16723.6 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 PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.560 |
|
|
|
2 |
C |
0.384 |
|
|
|
3 |
C |
0.384 |
|
|
|
4 |
C |
-0.207 |
|
|
|
5 |
C |
-0.207 |
|
|
|
6 |
O |
-0.411 |
|
|
|
7 |
O |
-0.411 |
|
|
|
8 |
H |
0.278 |
|
|
|
9 |
H |
0.278 |
|
|
|
10 |
H |
0.236 |
|
|
|
11 |
H |
0.236 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.405 |
1.405 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.692 |
0.000 |
0.000 |
y |
0.000 |
-52.333 |
0.000 |
z |
0.000 |
0.000 |
-34.304 |
|
Traceless |
| x | y | z |
x |
4.626 |
0.000 |
0.000 |
y |
0.000 |
-15.835 |
0.000 |
z |
0.000 |
0.000 |
11.209 |
|
Polar |
3z2-r2 | 22.418 |
x2-y2 | 13.641 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.435 |
0.000 |
0.000 |
y |
0.000 |
10.852 |
0.000 |
z |
0.000 |
0.000 |
7.582 |
<r2> (average value of r
2) Å
2
<r2> |
193.077 |
(<r2>)1/2 |
13.895 |