Vibrational Frequencies calculated at B97D3/6-31G*
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' |
3095 |
3034 |
23.48 |
79.61 |
0.72 |
0.84 |
2 |
A' |
3015 |
2956 |
23.80 |
91.70 |
0.01 |
0.03 |
3 |
A' |
3000 |
2941 |
9.80 |
132.35 |
0.07 |
0.13 |
4 |
A' |
2293 |
2248 |
6.91 |
63.65 |
0.29 |
0.45 |
5 |
A' |
1507 |
1478 |
4.77 |
10.98 |
0.74 |
0.85 |
6 |
A' |
1472 |
1443 |
3.82 |
19.59 |
0.69 |
0.82 |
7 |
A' |
1411 |
1383 |
0.72 |
2.82 |
0.70 |
0.83 |
8 |
A' |
1335 |
1309 |
3.41 |
7.80 |
0.62 |
0.77 |
9 |
A' |
1080 |
1059 |
4.38 |
2.73 |
0.14 |
0.24 |
10 |
A' |
1000 |
980 |
0.10 |
5.37 |
0.46 |
0.63 |
11 |
A' |
831 |
815 |
0.03 |
4.93 |
0.18 |
0.30 |
12 |
A' |
538 |
527 |
0.92 |
1.85 |
0.36 |
0.53 |
13 |
A' |
205 |
201 |
3.69 |
2.93 |
0.73 |
0.84 |
14 |
A" |
3100 |
3040 |
23.16 |
34.84 |
0.75 |
0.86 |
15 |
A" |
3037 |
2978 |
4.30 |
96.11 |
0.75 |
0.86 |
16 |
A" |
1499 |
1469 |
6.42 |
19.60 |
0.75 |
0.86 |
17 |
A" |
1277 |
1252 |
0.03 |
8.77 |
0.75 |
0.86 |
18 |
A" |
1103 |
1081 |
0.26 |
0.17 |
0.75 |
0.86 |
19 |
A" |
785 |
770 |
4.18 |
0.36 |
0.75 |
0.86 |
20 |
A" |
384 |
377 |
0.19 |
3.23 |
0.75 |
0.86 |
21 |
A" |
220 |
216 |
0.95 |
0.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16093.0 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 15777.6 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.457 |
|
|
|
2 |
C |
-0.357 |
|
|
|
3 |
C |
0.355 |
|
|
|
4 |
N |
-0.463 |
|
|
|
5 |
H |
0.167 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.178 |
|
|
|
8 |
H |
0.200 |
|
|
|
9 |
H |
0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.208 |
3.193 |
0.000 |
3.882 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.661 |
-3.647 |
0.000 |
y |
-3.647 |
-27.097 |
0.000 |
z |
0.000 |
0.000 |
-23.470 |
|
Traceless |
| x | y | z |
x |
-1.378 |
-3.647 |
0.000 |
y |
-3.647 |
-2.032 |
0.000 |
z |
0.000 |
0.000 |
3.409 |
|
Polar |
3z2-r2 | 6.819 |
x2-y2 | 0.436 |
xy | -3.647 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.387 |
1.310 |
0.000 |
y |
1.310 |
5.963 |
0.000 |
z |
0.000 |
0.000 |
4.030 |
<r2> (average value of r
2) Å
2
<r2> |
88.696 |
(<r2>)1/2 |
9.418 |