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 |
A' |
3337 |
3032 |
4.82 |
|
|
|
2 |
A' |
3310 |
3007 |
8.57 |
|
|
|
3 |
A' |
3252 |
2954 |
18.75 |
|
|
|
4 |
A' |
3168 |
2878 |
20.47 |
|
|
|
5 |
A' |
2584 |
2348 |
48.42 |
|
|
|
6 |
A' |
1856 |
1686 |
28.78 |
|
|
|
7 |
A' |
1602 |
1455 |
16.52 |
|
|
|
8 |
A' |
1537 |
1396 |
1.27 |
|
|
|
9 |
A' |
1437 |
1306 |
3.00 |
|
|
|
10 |
A' |
1419 |
1289 |
0.69 |
|
|
|
11 |
A' |
1217 |
1105 |
0.10 |
|
|
|
12 |
A' |
1085 |
986 |
5.81 |
|
|
|
13 |
A' |
973 |
884 |
4.07 |
|
|
|
14 |
A' |
611 |
555 |
0.30 |
|
|
|
15 |
A' |
427 |
388 |
2.08 |
|
|
|
16 |
A' |
196 |
178 |
5.30 |
|
|
|
17 |
A" |
3221 |
2926 |
21.58 |
|
|
|
18 |
A" |
1595 |
1449 |
9.00 |
|
|
|
19 |
A" |
1183 |
1075 |
3.95 |
|
|
|
20 |
A" |
1087 |
987 |
47.00 |
|
|
|
21 |
A" |
896 |
814 |
4.82 |
|
|
|
22 |
A" |
553 |
502 |
5.73 |
|
|
|
23 |
A" |
207 |
188 |
1.18 |
|
|
|
24 |
A" |
192 |
175 |
1.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18471.5 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 16781.3 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 |
H |
0.104 |
|
|
|
2 |
H |
0.116 |
|
|
|
3 |
H |
0.116 |
|
|
|
4 |
C |
-0.210 |
|
|
|
5 |
H |
0.128 |
|
|
|
6 |
C |
-0.087 |
|
|
|
7 |
H |
0.140 |
|
|
|
8 |
C |
-0.105 |
|
|
|
9 |
N |
-0.341 |
|
|
|
10 |
C |
0.139 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.886 |
-0.650 |
0.000 |
4.929 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.491 |
0.797 |
0.000 |
y |
0.797 |
-27.302 |
0.000 |
z |
0.000 |
0.000 |
-31.250 |
|
Traceless |
| x | y | z |
x |
-10.215 |
0.797 |
0.000 |
y |
0.797 |
8.068 |
0.000 |
z |
0.000 |
0.000 |
2.147 |
|
Polar |
3z2-r2 | 4.293 |
x2-y2 | -12.188 |
xy | 0.797 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.126 |
-1.689 |
0.000 |
y |
-1.689 |
6.382 |
0.000 |
z |
0.000 |
0.000 |
4.098 |
<r2> (average value of r
2) Å
2
<r2> |
150.366 |
(<r2>)1/2 |
12.262 |