Vibrational Frequencies calculated at B2PLYP/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' |
3350 |
3350 |
0.31 |
126.52 |
0.12 |
0.21 |
2 |
A' |
3325 |
3325 |
0.44 |
43.71 |
0.59 |
0.74 |
3 |
A' |
3307 |
3307 |
0.86 |
83.75 |
0.47 |
0.64 |
4 |
A' |
1574 |
1574 |
8.25 |
4.33 |
0.12 |
0.22 |
5 |
A' |
1442 |
1442 |
28.84 |
25.36 |
0.47 |
0.64 |
6 |
A' |
1385 |
1385 |
3.63 |
5.96 |
0.14 |
0.25 |
7 |
A' |
1241 |
1241 |
6.77 |
8.78 |
0.24 |
0.39 |
8 |
A' |
1159 |
1159 |
17.00 |
8.87 |
0.56 |
0.72 |
9 |
A' |
1093 |
1093 |
1.36 |
7.32 |
0.15 |
0.26 |
10 |
A' |
1037 |
1037 |
16.66 |
3.39 |
0.49 |
0.66 |
11 |
A' |
932 |
932 |
4.21 |
5.53 |
0.63 |
0.77 |
12 |
A' |
900 |
900 |
1.48 |
1.62 |
0.56 |
0.71 |
13 |
A' |
707 |
707 |
16.40 |
10.18 |
0.17 |
0.29 |
14 |
A" |
908 |
908 |
7.79 |
2.69 |
0.75 |
0.86 |
15 |
A" |
879 |
879 |
0.50 |
0.30 |
0.75 |
0.86 |
16 |
A" |
791 |
791 |
69.64 |
1.21 |
0.75 |
0.86 |
17 |
A" |
626 |
626 |
8.41 |
0.04 |
0.75 |
0.86 |
18 |
A" |
583 |
583 |
9.01 |
1.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12619.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12619.1 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.196 |
|
|
|
2 |
C |
-0.012 |
|
|
|
3 |
C |
0.138 |
|
|
|
4 |
N |
-0.122 |
|
|
|
5 |
O |
-0.396 |
|
|
|
6 |
H |
0.181 |
|
|
|
7 |
H |
0.200 |
|
|
|
8 |
H |
0.206 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.243 |
1.553 |
0.000 |
3.595 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.635 |
-2.605 |
-0.002 |
y |
-2.605 |
-25.100 |
0.000 |
z |
-0.002 |
0.000 |
-30.190 |
|
Traceless |
| x | y | z |
x |
-1.990 |
-2.605 |
-0.002 |
y |
-2.605 |
4.812 |
0.000 |
z |
-0.002 |
0.000 |
-2.822 |
|
Polar |
3z2-r2 | -5.645 |
x2-y2 | -4.535 |
xy | -2.605 |
xz | -0.002 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.010 |
-0.274 |
0.000 |
y |
-0.274 |
6.694 |
0.000 |
z |
0.000 |
0.000 |
2.132 |
<r2> (average value of r
2) Å
2
<r2> |
79.738 |
(<r2>)1/2 |
8.930 |