Vibrational Frequencies calculated at HF/6-311G**
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 |
3354 |
3047 |
23.09 |
|
|
|
2 |
A1 |
3181 |
2890 |
62.51 |
|
|
|
3 |
A1 |
1777 |
1614 |
1.35 |
|
|
|
4 |
A1 |
1618 |
1470 |
0.00 |
|
|
|
5 |
A1 |
1347 |
1224 |
1.00 |
|
|
|
6 |
A1 |
1213 |
1102 |
0.31 |
|
|
|
7 |
A1 |
1064 |
967 |
0.34 |
|
|
|
8 |
A1 |
954 |
867 |
1.85 |
|
|
|
9 |
A2 |
3206 |
2913 |
0.00 |
|
|
|
10 |
A2 |
1279 |
1162 |
0.00 |
|
|
|
11 |
A2 |
1141 |
1036 |
0.00 |
|
|
|
12 |
A2 |
1048 |
952 |
0.00 |
|
|
|
13 |
A2 |
345 |
313 |
0.00 |
|
|
|
14 |
B1 |
3224 |
2929 |
92.54 |
|
|
|
15 |
B1 |
1197 |
1087 |
9.78 |
|
|
|
16 |
B1 |
942 |
856 |
23.38 |
|
|
|
17 |
B1 |
719 |
653 |
48.98 |
|
|
|
18 |
B2 |
3319 |
3015 |
17.68 |
|
|
|
19 |
B2 |
3171 |
2881 |
66.88 |
|
|
|
20 |
B2 |
1592 |
1446 |
0.00 |
|
|
|
21 |
B2 |
1442 |
1310 |
16.21 |
|
|
|
22 |
B2 |
1351 |
1228 |
3.04 |
|
|
|
23 |
B2 |
958 |
870 |
16.71 |
|
|
|
24 |
B2 |
932 |
847 |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20186.5 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 18339.4 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 HF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.126 |
|
|
|
2 |
C |
-0.126 |
|
|
|
3 |
C |
-0.169 |
|
|
|
4 |
C |
-0.169 |
|
|
|
5 |
H |
0.087 |
|
|
|
6 |
H |
0.087 |
|
|
|
7 |
H |
0.104 |
|
|
|
8 |
H |
0.104 |
|
|
|
9 |
H |
0.104 |
|
|
|
10 |
H |
0.104 |
|
|
|
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 |
-0.077 |
0.077 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.339 |
0.000 |
0.000 |
y |
0.000 |
-24.222 |
0.000 |
z |
0.000 |
0.000 |
-24.780 |
|
Traceless |
| x | y | z |
x |
-1.837 |
0.000 |
0.000 |
y |
0.000 |
1.337 |
0.000 |
z |
0.000 |
0.000 |
0.500 |
|
Polar |
3z2-r2 | 1.001 |
x2-y2 | -2.116 |
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 |
4.420 |
0.000 |
0.000 |
y |
0.000 |
7.302 |
0.000 |
z |
0.000 |
0.000 |
6.109 |
<r2> (average value of r
2) Å
2
<r2> |
65.461 |
(<r2>)1/2 |
8.091 |