Vibrational Frequencies calculated at BLYP/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' |
3095 |
3070 |
18.44 |
|
|
|
2 |
A' |
3086 |
3061 |
0.61 |
|
|
|
3 |
A' |
3047 |
3022 |
13.22 |
|
|
|
4 |
A' |
2959 |
2935 |
16.13 |
|
|
|
5 |
A' |
2236 |
2218 |
14.75 |
|
|
|
6 |
A' |
1647 |
1634 |
18.21 |
|
|
|
7 |
A' |
1476 |
1464 |
15.20 |
|
|
|
8 |
A' |
1400 |
1388 |
0.71 |
|
|
|
9 |
A' |
1309 |
1298 |
0.38 |
|
|
|
10 |
A' |
1293 |
1282 |
1.27 |
|
|
|
11 |
A' |
1109 |
1100 |
0.22 |
|
|
|
12 |
A' |
1018 |
1010 |
6.24 |
|
|
|
13 |
A' |
894 |
887 |
7.50 |
|
|
|
14 |
A' |
541 |
537 |
0.00 |
|
|
|
15 |
A' |
385 |
382 |
1.34 |
|
|
|
16 |
A' |
172 |
170 |
3.68 |
|
|
|
17 |
A" |
3000 |
2975 |
15.11 |
|
|
|
18 |
A" |
1467 |
1455 |
7.11 |
|
|
|
19 |
A" |
1044 |
1036 |
0.00 |
|
|
|
20 |
A" |
961 |
953 |
29.61 |
|
|
|
21 |
A" |
777 |
771 |
1.00 |
|
|
|
22 |
A" |
484 |
480 |
5.03 |
|
|
|
23 |
A" |
198 |
197 |
1.79 |
|
|
|
24 |
A" |
168 |
167 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16882.4 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 16745.7 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.152 |
|
|
|
2 |
H |
0.162 |
|
|
|
3 |
H |
0.162 |
|
|
|
4 |
C |
-0.457 |
|
|
|
5 |
H |
0.138 |
|
|
|
6 |
C |
-0.026 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
C |
-0.129 |
|
|
|
9 |
N |
-0.469 |
|
|
|
10 |
C |
0.316 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.461 |
-0.682 |
0.000 |
4.513 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.747 |
0.964 |
0.000 |
y |
0.964 |
-27.162 |
0.000 |
z |
0.000 |
0.000 |
-30.329 |
|
Traceless |
| x | y | z |
x |
-9.002 |
0.964 |
0.000 |
y |
0.964 |
6.875 |
0.000 |
z |
0.000 |
0.000 |
2.126 |
|
Polar |
3z2-r2 | 4.252 |
x2-y2 | -10.585 |
xy | 0.964 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.324 |
-1.881 |
0.000 |
y |
-1.881 |
6.327 |
0.000 |
z |
0.000 |
0.000 |
3.708 |
<r2> (average value of r
2) Å
2
<r2> |
154.046 |
(<r2>)1/2 |
12.412 |