Vibrational Frequencies calculated at HF/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' |
3280 |
2980 |
10.96 |
|
|
|
2 |
A' |
3272 |
2973 |
5.52 |
|
|
|
3 |
A' |
3243 |
2946 |
14.61 |
|
|
|
4 |
A' |
3157 |
2868 |
45.80 |
|
|
|
5 |
A' |
2183 |
1983 |
73.70 |
|
|
|
6 |
A' |
1622 |
1474 |
3.38 |
|
|
|
7 |
A' |
1595 |
1449 |
7.10 |
|
|
|
8 |
A' |
1535 |
1395 |
4.63 |
|
|
|
9 |
A' |
1470 |
1336 |
15.23 |
|
|
|
10 |
A' |
1220 |
1109 |
0.12 |
|
|
|
11 |
A' |
1183 |
1074 |
3.52 |
|
|
|
12 |
A' |
1002 |
910 |
60.32 |
|
|
|
13 |
A' |
931 |
845 |
2.83 |
|
|
|
14 |
A' |
620 |
564 |
12.15 |
|
|
|
15 |
A' |
233 |
212 |
1.71 |
|
|
|
16 |
A" |
3349 |
3042 |
2.85 |
|
|
|
17 |
A" |
3202 |
2910 |
28.49 |
|
|
|
18 |
A" |
1601 |
1455 |
5.76 |
|
|
|
19 |
A" |
1162 |
1056 |
3.52 |
|
|
|
20 |
A" |
1115 |
1013 |
2.20 |
|
|
|
21 |
A" |
979 |
890 |
19.30 |
|
|
|
22 |
A" |
593 |
539 |
3.19 |
|
|
|
23 |
A" |
378 |
343 |
9.82 |
|
|
|
24 |
A" |
184 |
167 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19553.3 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 17766.2 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.382 |
|
|
|
2 |
C |
0.485 |
|
|
|
3 |
C |
-0.502 |
|
|
|
4 |
C |
-0.412 |
|
|
|
5 |
H |
0.153 |
|
|
|
6 |
H |
0.153 |
|
|
|
7 |
H |
0.122 |
|
|
|
8 |
H |
0.121 |
|
|
|
9 |
H |
0.130 |
|
|
|
10 |
H |
0.130 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.072 |
-0.474 |
0.000 |
0.480 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.264 |
-1.912 |
0.000 |
y |
-1.912 |
-23.584 |
0.000 |
z |
0.000 |
0.000 |
-26.011 |
|
Traceless |
| x | y | z |
x |
-0.467 |
-1.912 |
0.000 |
y |
-1.912 |
2.053 |
0.000 |
z |
0.000 |
0.000 |
-1.587 |
|
Polar |
3z2-r2 | -3.173 |
x2-y2 | -1.680 |
xy | -1.912 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.899 |
-2.240 |
0.000 |
y |
-2.240 |
10.711 |
0.000 |
z |
0.000 |
0.000 |
5.483 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |