Vibrational Frequencies calculated at B3PW91/6-31G**
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' |
3192 |
3059 |
7.29 |
|
|
|
2 |
A' |
3184 |
3052 |
4.68 |
|
|
|
3 |
A' |
3149 |
3018 |
9.05 |
|
|
|
4 |
A' |
3046 |
2920 |
11.72 |
|
|
|
5 |
A' |
2354 |
2256 |
23.94 |
|
|
|
6 |
A' |
1724 |
1652 |
23.06 |
|
|
|
7 |
A' |
1490 |
1428 |
17.19 |
|
|
|
8 |
A' |
1416 |
1357 |
2.24 |
|
|
|
9 |
A' |
1333 |
1277 |
0.84 |
|
|
|
10 |
A' |
1311 |
1257 |
0.64 |
|
|
|
11 |
A' |
1140 |
1092 |
0.14 |
|
|
|
12 |
A' |
1054 |
1010 |
6.63 |
|
|
|
13 |
A' |
916 |
878 |
8.54 |
|
|
|
14 |
A' |
562 |
539 |
0.04 |
|
|
|
15 |
A' |
395 |
379 |
1.52 |
|
|
|
16 |
A' |
175 |
168 |
3.98 |
|
|
|
17 |
A" |
3109 |
2980 |
9.35 |
|
|
|
18 |
A" |
1480 |
1419 |
9.34 |
|
|
|
19 |
A" |
1066 |
1022 |
0.22 |
|
|
|
20 |
A" |
991 |
950 |
39.36 |
|
|
|
21 |
A" |
805 |
772 |
1.46 |
|
|
|
22 |
A" |
502 |
481 |
5.81 |
|
|
|
23 |
A" |
198 |
190 |
1.97 |
|
|
|
24 |
A" |
174 |
167 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17382.9 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 16659.8 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.149 |
|
|
|
2 |
H |
0.162 |
|
|
|
3 |
H |
0.162 |
|
|
|
4 |
C |
-0.435 |
|
|
|
5 |
H |
0.153 |
|
|
|
6 |
C |
-0.052 |
|
|
|
7 |
H |
0.166 |
|
|
|
8 |
C |
-0.128 |
|
|
|
9 |
N |
-0.488 |
|
|
|
10 |
C |
0.311 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.620 |
-0.658 |
0.000 |
4.667 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.598 |
0.862 |
0.000 |
y |
0.862 |
-26.729 |
0.000 |
z |
0.000 |
0.000 |
-30.301 |
|
Traceless |
| x | y | z |
x |
-9.082 |
0.862 |
0.000 |
y |
0.862 |
7.220 |
0.000 |
z |
0.000 |
0.000 |
1.862 |
|
Polar |
3z2-r2 | 3.724 |
x2-y2 | -10.868 |
xy | 0.862 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
151.404 |
(<r2>)1/2 |
12.305 |