Vibrational Frequencies calculated at LSDA/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 |
3121 |
3057 |
1.79 |
|
|
|
2 |
A |
3095 |
3032 |
0.55 |
|
|
|
3 |
A |
3072 |
3009 |
3.19 |
|
|
|
4 |
A |
3038 |
2976 |
15.65 |
|
|
|
5 |
A |
3021 |
2959 |
7.57 |
|
|
|
6 |
A |
2979 |
2919 |
3.10 |
|
|
|
7 |
A |
1737 |
1701 |
151.93 |
|
|
|
8 |
A |
1468 |
1438 |
8.33 |
|
|
|
9 |
A |
1416 |
1388 |
5.49 |
|
|
|
10 |
A |
1415 |
1386 |
32.16 |
|
|
|
11 |
A |
1290 |
1264 |
17.44 |
|
|
|
12 |
A |
1265 |
1239 |
13.94 |
|
|
|
13 |
A |
1221 |
1197 |
17.01 |
|
|
|
14 |
A |
1200 |
1176 |
26.66 |
|
|
|
15 |
A |
1162 |
1139 |
43.94 |
|
|
|
16 |
A |
1145 |
1122 |
6.87 |
|
|
|
17 |
A |
1069 |
1047 |
3.69 |
|
|
|
18 |
A |
1027 |
1006 |
19.33 |
|
|
|
19 |
A |
964 |
944 |
0.86 |
|
|
|
20 |
A |
869 |
852 |
12.62 |
|
|
|
21 |
A |
833 |
816 |
1.51 |
|
|
|
22 |
A |
782 |
766 |
0.97 |
|
|
|
23 |
A |
728 |
713 |
6.49 |
|
|
|
24 |
A |
646 |
633 |
0.92 |
|
|
|
25 |
A |
559 |
548 |
5.41 |
|
|
|
26 |
A |
476 |
466 |
4.50 |
|
|
|
27 |
A |
439 |
430 |
2.04 |
|
|
|
28 |
A |
421 |
412 |
7.68 |
|
|
|
29 |
A |
181 |
177 |
3.45 |
|
|
|
30 |
A |
64 |
63 |
15.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20349.2 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 19936.1 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.327 |
|
|
|
2 |
C |
-0.375 |
|
|
|
3 |
H |
0.215 |
|
|
|
4 |
H |
0.230 |
|
|
|
5 |
C |
-0.567 |
|
|
|
6 |
H |
0.215 |
|
|
|
7 |
H |
0.218 |
|
|
|
8 |
C |
-0.643 |
|
|
|
9 |
S |
0.233 |
|
|
|
10 |
H |
0.246 |
|
|
|
11 |
O |
-0.342 |
|
|
|
12 |
H |
0.243 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.910 |
1.427 |
0.317 |
1.721 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-54.957 |
1.228 |
0.700 |
y |
1.228 |
-37.830 |
-0.137 |
z |
0.700 |
-0.137 |
-41.966 |
|
Traceless |
| x | y | z |
x |
-15.059 |
1.228 |
0.700 |
y |
1.228 |
10.631 |
-0.137 |
z |
0.700 |
-0.137 |
4.428 |
|
Polar |
3z2-r2 | 8.856 |
x2-y2 | -17.127 |
xy | 1.228 |
xz | 0.700 |
yz | -0.137 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.035 |
0.111 |
-0.266 |
y |
0.111 |
9.029 |
0.043 |
z |
-0.266 |
0.043 |
6.171 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |