Vibrational Frequencies calculated at B2PLYP/daug-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' |
3749 |
3749 |
54.97 |
|
|
|
2 |
A' |
3531 |
3531 |
5.91 |
|
|
|
3 |
A' |
3173 |
3173 |
10.83 |
|
|
|
4 |
A' |
3066 |
3066 |
6.45 |
|
|
|
5 |
A' |
1722 |
1722 |
226.47 |
|
|
|
6 |
A' |
1473 |
1473 |
21.70 |
|
|
|
7 |
A' |
1433 |
1433 |
63.75 |
|
|
|
8 |
A' |
1376 |
1376 |
1.03 |
|
|
|
9 |
A' |
1262 |
1262 |
82.04 |
|
|
|
10 |
A' |
1109 |
1109 |
172.06 |
|
|
|
11 |
A' |
1012 |
1012 |
46.68 |
|
|
|
12 |
A' |
873 |
873 |
1.02 |
|
|
|
13 |
A' |
547 |
547 |
37.71 |
|
|
|
14 |
A' |
421 |
421 |
1.95 |
|
|
|
15 |
A" |
3141 |
3141 |
5.71 |
|
|
|
16 |
A" |
1462 |
1462 |
8.19 |
|
|
|
17 |
A" |
1059 |
1059 |
4.16 |
|
|
|
18 |
A" |
842 |
842 |
25.71 |
|
|
|
19 |
A" |
621 |
621 |
113.87 |
|
|
|
20 |
A" |
524 |
524 |
19.12 |
|
|
|
21 |
A" |
125 |
125 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16260.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16260.5 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 B2PLYP/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.179 |
|
|
|
2 |
C |
1.551 |
|
|
|
3 |
N |
-0.048 |
|
|
|
4 |
O |
-1.141 |
|
|
|
5 |
H |
-0.317 |
|
|
|
6 |
H |
-0.097 |
|
|
|
7 |
H |
-0.097 |
|
|
|
8 |
H |
-0.093 |
|
|
|
9 |
H |
0.421 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.183 |
-1.152 |
0.000 |
1.651 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.000 |
-1.282 |
0.000 |
y |
-1.282 |
-28.002 |
0.000 |
z |
0.000 |
0.000 |
-25.666 |
|
Traceless |
| x | y | z |
x |
5.834 |
-1.282 |
0.000 |
y |
-1.282 |
-4.669 |
0.000 |
z |
0.000 |
0.000 |
-1.165 |
|
Polar |
3z2-r2 | -2.330 |
x2-y2 | 7.002 |
xy | -1.282 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.366 |
0.111 |
0.000 |
y |
0.111 |
7.072 |
0.000 |
z |
0.000 |
0.000 |
4.581 |
<r2> (average value of r
2) Å
2
<r2> |
75.761 |
(<r2>)1/2 |
8.704 |