Vibrational Frequencies calculated at BLYP/aug-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' |
3053 |
3047 |
14.45 |
78.40 |
0.61 |
0.76 |
2 |
A' |
2955 |
2950 |
51.72 |
236.67 |
0.02 |
0.04 |
3 |
A' |
2258 |
2253 |
894.50 |
1.94 |
0.16 |
0.27 |
4 |
A' |
1441 |
1438 |
0.49 |
4.41 |
0.20 |
0.33 |
5 |
A' |
1411 |
1408 |
18.42 |
10.09 |
0.51 |
0.68 |
6 |
A' |
1380 |
1378 |
25.76 |
27.95 |
0.19 |
0.33 |
7 |
A' |
1110 |
1108 |
17.73 |
0.75 |
0.75 |
0.86 |
8 |
A' |
842 |
840 |
25.96 |
9.34 |
0.12 |
0.21 |
9 |
A' |
609 |
607 |
22.43 |
0.84 |
0.48 |
0.64 |
10 |
A' |
187 |
186 |
15.21 |
2.91 |
0.61 |
0.76 |
11 |
A" |
3017 |
3011 |
21.24 |
82.66 |
0.75 |
0.86 |
12 |
A" |
1438 |
1436 |
6.08 |
8.12 |
0.75 |
0.86 |
13 |
A" |
1085 |
1083 |
0.03 |
0.36 |
0.75 |
0.86 |
14 |
A" |
545 |
544 |
14.53 |
0.57 |
0.75 |
0.86 |
15 |
A" |
64 |
64 |
1.57 |
0.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10696.8 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 10676.5 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.218 |
|
|
|
2 |
N |
0.027 |
|
|
|
3 |
C |
-0.044 |
|
|
|
4 |
O |
-0.269 |
|
|
|
5 |
H |
-0.402 |
|
|
|
6 |
H |
-0.265 |
|
|
|
7 |
H |
-0.265 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.519 |
1.475 |
0.000 |
2.919 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.105 |
-0.615 |
0.000 |
y |
-0.615 |
-25.442 |
0.000 |
z |
0.000 |
0.000 |
-23.128 |
|
Traceless |
| x | y | z |
x |
1.180 |
-0.615 |
0.000 |
y |
-0.615 |
-2.325 |
0.000 |
z |
0.000 |
0.000 |
1.146 |
|
Polar |
3z2-r2 | 2.291 |
x2-y2 | 2.337 |
xy | -0.615 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.091 |
2.062 |
0.000 |
y |
2.062 |
6.633 |
0.000 |
z |
0.000 |
0.000 |
4.105 |
<r2> (average value of r
2) Å
2
<r2> |
85.281 |
(<r2>)1/2 |
9.235 |