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 |
A1 |
3228 |
3093 |
6.54 |
|
|
|
2 |
A1 |
3201 |
3068 |
1.09 |
|
|
|
3 |
A1 |
1633 |
1565 |
6.23 |
|
|
|
4 |
A1 |
1493 |
1431 |
1.29 |
|
|
|
5 |
A1 |
1225 |
1174 |
0.22 |
|
|
|
6 |
A1 |
1178 |
1129 |
0.10 |
|
|
|
7 |
A1 |
1108 |
1062 |
13.69 |
|
|
|
8 |
A1 |
1031 |
988 |
6.96 |
|
|
|
9 |
A1 |
680 |
652 |
2.85 |
|
|
|
10 |
A2 |
1019 |
976 |
0.00 |
|
|
|
11 |
A2 |
945 |
906 |
0.00 |
|
|
|
12 |
A2 |
772 |
740 |
0.00 |
|
|
|
13 |
A2 |
370 |
355 |
0.00 |
|
|
|
14 |
B1 |
981 |
940 |
0.00 |
|
|
|
15 |
B1 |
763 |
731 |
35.60 |
|
|
|
16 |
B1 |
371 |
356 |
9.03 |
|
|
|
17 |
B2 |
3214 |
3081 |
19.70 |
|
|
|
18 |
B2 |
3196 |
3063 |
9.06 |
|
|
|
19 |
B2 |
1630 |
1562 |
3.70 |
|
|
|
20 |
B2 |
1445 |
1385 |
19.00 |
|
|
|
21 |
B2 |
1318 |
1263 |
1.92 |
|
|
|
22 |
B2 |
1092 |
1047 |
0.74 |
|
|
|
23 |
B2 |
1053 |
1009 |
1.58 |
|
|
|
24 |
B2 |
629 |
603 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16787.1 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 16088.7 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 |
C |
-0.109 |
|
|
|
2 |
C |
-0.109 |
|
|
|
3 |
C |
0.068 |
|
|
|
4 |
C |
0.068 |
|
|
|
5 |
H |
0.147 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.150 |
|
|
|
8 |
H |
0.150 |
|
|
|
9 |
N |
-0.255 |
|
|
|
10 |
N |
-0.255 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
4.140 |
4.140 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.371 |
0.000 |
0.000 |
y |
0.000 |
-28.927 |
0.000 |
z |
0.000 |
0.000 |
-37.058 |
|
Traceless |
| x | y | z |
x |
-2.379 |
0.000 |
0.000 |
y |
0.000 |
7.288 |
0.000 |
z |
0.000 |
0.000 |
-4.908 |
|
Polar |
3z2-r2 | -9.817 |
x2-y2 | -6.444 |
xy | 0.000 |
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> |
115.459 |
(<r2>)1/2 |
10.745 |