Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVTZ
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' |
3527 |
3412 |
0.56 |
|
|
|
2 |
A' |
3091 |
2990 |
31.72 |
|
|
|
3 |
A' |
3043 |
2944 |
44.98 |
|
|
|
4 |
A' |
2929 |
2833 |
162.67 |
|
|
|
5 |
A' |
1516 |
1467 |
3.03 |
|
|
|
6 |
A' |
1495 |
1446 |
11.55 |
|
|
|
7 |
A' |
1467 |
1420 |
0.71 |
|
|
|
8 |
A' |
1266 |
1224 |
0.14 |
|
|
|
9 |
A' |
1184 |
1146 |
7.62 |
|
|
|
10 |
A' |
935 |
905 |
4.20 |
|
|
|
11 |
A' |
756 |
731 |
106.87 |
|
|
|
12 |
A' |
381 |
369 |
5.81 |
|
|
|
13 |
A' |
257 |
249 |
2.20 |
|
|
|
14 |
A" |
3090 |
2990 |
25.63 |
|
|
|
15 |
A" |
3044 |
2945 |
23.48 |
|
|
|
16 |
A" |
2925 |
2830 |
49.39 |
|
|
|
17 |
A" |
1517 |
1467 |
12.77 |
|
|
|
18 |
A" |
1488 |
1439 |
2.70 |
|
|
|
19 |
A" |
1476 |
1428 |
4.83 |
|
|
|
20 |
A" |
1442 |
1395 |
1.80 |
|
|
|
21 |
A" |
1165 |
1127 |
32.24 |
|
|
|
22 |
A" |
1100 |
1064 |
0.06 |
|
|
|
23 |
A" |
1035 |
1001 |
8.75 |
|
|
|
24 |
A" |
229 |
221 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20177.8 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 19522.1 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.187 |
|
|
|
2 |
H |
0.019 |
|
|
|
3 |
C |
-0.660 |
|
|
|
4 |
C |
-0.660 |
|
|
|
5 |
H |
0.223 |
|
|
|
6 |
H |
0.223 |
|
|
|
7 |
H |
0.265 |
|
|
|
8 |
H |
0.265 |
|
|
|
9 |
H |
0.257 |
|
|
|
10 |
H |
0.257 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.900 |
-0.341 |
0.000 |
0.962 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.183 |
-2.149 |
0.000 |
y |
-2.149 |
-21.747 |
0.000 |
z |
0.000 |
0.000 |
-20.146 |
|
Traceless |
| x | y | z |
x |
-0.237 |
-2.149 |
0.000 |
y |
-2.149 |
-1.082 |
0.000 |
z |
0.000 |
0.000 |
1.319 |
|
Polar |
3z2-r2 | 2.638 |
x2-y2 | 0.564 |
xy | -2.149 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.263 |
0.140 |
0.000 |
y |
0.140 |
5.693 |
0.000 |
z |
0.000 |
0.000 |
6.441 |
<r2> (average value of r
2) Å
2
<r2> |
57.609 |
(<r2>)1/2 |
7.590 |