Vibrational Frequencies calculated at B3PW91/6-311G*
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 |
3190 |
3071 |
6.21 |
|
|
|
2 |
A |
3164 |
3046 |
11.25 |
|
|
|
3 |
A |
3136 |
3019 |
2.86 |
|
|
|
4 |
A |
3036 |
2923 |
10.39 |
|
|
|
5 |
A |
2341 |
2253 |
17.36 |
|
|
|
6 |
A |
1704 |
1641 |
16.70 |
|
|
|
7 |
A |
1493 |
1437 |
21.06 |
|
|
|
8 |
A |
1436 |
1382 |
6.97 |
|
|
|
9 |
A |
1402 |
1350 |
4.63 |
|
|
|
10 |
A |
1267 |
1219 |
0.64 |
|
|
|
11 |
A |
1130 |
1088 |
0.19 |
|
|
|
12 |
A |
975 |
939 |
16.01 |
|
|
|
13 |
A |
913 |
879 |
2.21 |
|
|
|
14 |
A |
672 |
647 |
1.68 |
|
|
|
15 |
A |
400 |
385 |
0.17 |
|
|
|
16 |
A |
159 |
153 |
4.47 |
|
|
|
17 |
A |
3088 |
2973 |
12.21 |
|
|
|
18 |
A |
1490 |
1435 |
11.64 |
|
|
|
19 |
A |
1068 |
1028 |
0.32 |
|
|
|
20 |
A |
985 |
948 |
0.54 |
|
|
|
21 |
A |
752 |
724 |
45.90 |
|
|
|
22 |
A |
537 |
517 |
3.82 |
|
|
|
23 |
A |
291 |
281 |
2.72 |
|
|
|
24 |
A |
148 |
142 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17387.9 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 16739.3 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.100 |
|
|
|
2 |
N |
-0.278 |
|
|
|
3 |
C |
-0.207 |
|
|
|
4 |
H |
0.249 |
|
|
|
5 |
C |
-0.143 |
|
|
|
6 |
H |
0.224 |
|
|
|
7 |
C |
-0.696 |
|
|
|
8 |
H |
0.260 |
|
|
|
9 |
H |
0.246 |
|
|
|
10 |
H |
0.246 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.072 |
1.150 |
0.000 |
4.232 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.035 |
-2.435 |
0.000 |
y |
-2.435 |
-27.052 |
0.000 |
z |
0.000 |
0.000 |
-30.909 |
|
Traceless |
| x | y | z |
x |
-6.055 |
-2.435 |
0.000 |
y |
-2.435 |
5.920 |
0.000 |
z |
0.000 |
0.000 |
0.135 |
|
Polar |
3z2-r2 | 0.270 |
x2-y2 | -7.983 |
xy | -2.435 |
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> |
125.985 |
(<r2>)1/2 |
11.224 |