Vibrational Frequencies calculated at B3LYP/CEP-121G
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' |
3148 |
3068 |
14.07 |
|
|
|
2 |
A' |
3131 |
3051 |
15.33 |
|
|
|
3 |
A' |
3092 |
3013 |
18.16 |
|
|
|
4 |
A' |
2985 |
2909 |
24.54 |
|
|
|
5 |
A' |
2212 |
2156 |
29.24 |
|
|
|
6 |
A' |
1669 |
1626 |
19.19 |
|
|
|
7 |
A' |
1509 |
1470 |
20.47 |
|
|
|
8 |
A' |
1440 |
1403 |
5.89 |
|
|
|
9 |
A' |
1333 |
1299 |
1.56 |
|
|
|
10 |
A' |
1319 |
1285 |
0.16 |
|
|
|
11 |
A' |
1138 |
1109 |
0.27 |
|
|
|
12 |
A' |
1026 |
1000 |
8.61 |
|
|
|
13 |
A' |
909 |
886 |
6.71 |
|
|
|
14 |
A' |
549 |
535 |
0.34 |
|
|
|
15 |
A' |
391 |
381 |
1.04 |
|
|
|
16 |
A' |
176 |
172 |
2.97 |
|
|
|
17 |
A" |
3052 |
2974 |
24.78 |
|
|
|
18 |
A" |
1500 |
1462 |
13.06 |
|
|
|
19 |
A" |
1085 |
1057 |
0.44 |
|
|
|
20 |
A" |
994 |
969 |
53.64 |
|
|
|
21 |
A" |
825 |
804 |
0.55 |
|
|
|
22 |
A" |
481 |
469 |
1.91 |
|
|
|
23 |
A" |
186 |
181 |
1.86 |
|
|
|
24 |
A" |
171 |
167 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17160.2 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 16722.6 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 B3LYP/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.173 |
|
|
|
2 |
H |
0.175 |
|
|
|
3 |
H |
0.175 |
|
|
|
4 |
C |
-0.597 |
|
|
|
5 |
H |
0.177 |
|
|
|
6 |
C |
0.023 |
|
|
|
7 |
H |
0.192 |
|
|
|
8 |
C |
-0.052 |
|
|
|
9 |
N |
0.239 |
|
|
|
10 |
C |
-0.506 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.657 |
-1.384 |
0.000 |
4.859 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.468 |
2.801 |
0.000 |
y |
2.801 |
-28.030 |
0.000 |
z |
0.000 |
0.000 |
-31.245 |
|
Traceless |
| x | y | z |
x |
-9.831 |
2.801 |
0.000 |
y |
2.801 |
7.327 |
0.000 |
z |
0.000 |
0.000 |
2.504 |
|
Polar |
3z2-r2 | 5.008 |
x2-y2 | -11.439 |
xy | 2.801 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.889 |
-2.524 |
0.000 |
y |
-2.524 |
7.452 |
0.000 |
z |
0.000 |
0.000 |
4.303 |
<r2> (average value of r
2) Å
2
<r2> |
123.413 |
(<r2>)1/2 |
11.109 |