Vibrational Frequencies calculated at BLYP/cc-pVDZ
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' |
3160 |
3165 |
0.31 |
|
|
|
2 |
A' |
3103 |
3108 |
13.50 |
|
|
|
3 |
A' |
2988 |
2993 |
45.90 |
|
|
|
4 |
A' |
2229 |
2232 |
56.96 |
|
|
|
5 |
A' |
1469 |
1471 |
3.18 |
|
|
|
6 |
A' |
1350 |
1352 |
2.92 |
|
|
|
7 |
A' |
1150 |
1152 |
0.32 |
|
|
|
8 |
A' |
1096 |
1098 |
7.78 |
|
|
|
9 |
A' |
1060 |
1061 |
4.08 |
|
|
|
10 |
A' |
908 |
910 |
5.36 |
|
|
|
11 |
A' |
859 |
861 |
34.10 |
|
|
|
12 |
A' |
718 |
719 |
6.43 |
|
|
|
13 |
A' |
590 |
591 |
21.76 |
|
|
|
14 |
A' |
500 |
501 |
0.02 |
|
|
|
15 |
A' |
411 |
411 |
0.88 |
|
|
|
16 |
A' |
187 |
187 |
2.16 |
|
|
|
17 |
A" |
3105 |
3110 |
3.49 |
|
|
|
18 |
A" |
2991 |
2996 |
26.19 |
|
|
|
19 |
A" |
1422 |
1424 |
0.04 |
|
|
|
20 |
A" |
1244 |
1246 |
0.00 |
|
|
|
21 |
A" |
1102 |
1104 |
0.10 |
|
|
|
22 |
A" |
1048 |
1050 |
0.19 |
|
|
|
23 |
A" |
986 |
987 |
0.41 |
|
|
|
24 |
A" |
904 |
905 |
0.01 |
|
|
|
25 |
A" |
814 |
815 |
0.00 |
|
|
|
26 |
A" |
527 |
528 |
1.17 |
|
|
|
27 |
A" |
183 |
183 |
4.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18051.2 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 18080.1 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 BLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.023 |
|
|
|
2 |
H |
0.012 |
|
|
|
3 |
C |
0.126 |
|
|
|
4 |
H |
0.023 |
|
|
|
5 |
H |
0.012 |
|
|
|
6 |
C |
0.126 |
|
|
|
7 |
C |
-0.070 |
|
|
|
8 |
H |
0.004 |
|
|
|
9 |
C |
-0.036 |
|
|
|
10 |
N |
-0.080 |
|
|
|
11 |
C |
-0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.782 |
0.318 |
0.000 |
3.795 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.972 |
1.528 |
0.000 |
y |
1.528 |
-34.264 |
0.000 |
z |
0.000 |
0.000 |
-32.431 |
|
Traceless |
| x | y | z |
x |
-11.624 |
1.528 |
0.000 |
y |
1.528 |
4.438 |
0.000 |
z |
0.000 |
0.000 |
7.187 |
|
Polar |
3z2-r2 | 14.373 |
x2-y2 | -10.708 |
xy | 1.528 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.577 |
-0.948 |
0.000 |
y |
-0.948 |
6.455 |
0.000 |
z |
0.000 |
0.000 |
7.479 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |