Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
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' |
3316 |
3316 |
0.20 |
122.78 |
0.11 |
0.19 |
2 |
A' |
3293 |
3293 |
0.39 |
51.35 |
0.68 |
0.81 |
3 |
A' |
3273 |
3273 |
0.52 |
87.48 |
0.36 |
0.53 |
4 |
A' |
1594 |
1594 |
8.91 |
3.67 |
0.04 |
0.08 |
5 |
A' |
1461 |
1461 |
31.24 |
34.11 |
0.28 |
0.44 |
6 |
A' |
1407 |
1407 |
5.72 |
2.69 |
0.08 |
0.15 |
7 |
A' |
1254 |
1254 |
5.55 |
13.07 |
0.12 |
0.21 |
8 |
A' |
1163 |
1163 |
24.90 |
4.45 |
0.39 |
0.56 |
9 |
A' |
1125 |
1125 |
9.44 |
10.48 |
0.09 |
0.17 |
10 |
A' |
1052 |
1052 |
7.56 |
2.57 |
0.64 |
0.78 |
11 |
A' |
938 |
938 |
8.27 |
4.74 |
0.62 |
0.77 |
12 |
A' |
917 |
917 |
0.54 |
1.22 |
0.51 |
0.68 |
13 |
A' |
862 |
862 |
25.15 |
7.25 |
0.17 |
0.29 |
14 |
A" |
862 |
862 |
15.46 |
1.26 |
0.75 |
0.86 |
15 |
A" |
842 |
842 |
0.15 |
0.10 |
0.75 |
0.86 |
16 |
A" |
769 |
769 |
57.71 |
0.26 |
0.75 |
0.86 |
17 |
A" |
628 |
628 |
1.43 |
0.20 |
0.75 |
0.86 |
18 |
A" |
593 |
593 |
13.59 |
0.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12674.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12674.1 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 B2PLYP=FULLultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.068 |
|
|
|
2 |
C |
-0.176 |
|
|
|
3 |
C |
-0.077 |
|
|
|
4 |
N |
-0.029 |
|
|
|
5 |
O |
-0.079 |
|
|
|
6 |
H |
0.146 |
|
|
|
7 |
H |
0.141 |
|
|
|
8 |
H |
0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.689 |
1.551 |
0.000 |
3.105 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.087 |
-2.663 |
-0.006 |
y |
-2.663 |
-25.455 |
-0.000 |
z |
-0.006 |
-0.000 |
-30.440 |
|
Traceless |
| x | y | z |
x |
-1.140 |
-2.663 |
-0.006 |
y |
-2.663 |
4.309 |
-0.000 |
z |
-0.006 |
-0.000 |
-3.169 |
|
Polar |
3z2-r2 | -6.338 |
x2-y2 | -3.632 |
xy | -2.663 |
xz | -0.006 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.597 |
-0.181 |
0.001 |
y |
-0.181 |
7.145 |
0.000 |
z |
0.001 |
0.000 |
3.767 |
<r2> (average value of r
2) Å
2
<r2> |
77.154 |
(<r2>)1/2 |
8.784 |