Vibrational Frequencies calculated at B3PW91/aug-cc-pVDZ
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' |
3496 |
3373 |
2.03 |
|
|
|
2 |
A' |
3119 |
3008 |
33.94 |
|
|
|
3 |
A' |
3036 |
2928 |
72.82 |
|
|
|
4 |
A' |
3031 |
2924 |
21.75 |
|
|
|
5 |
A' |
3020 |
2913 |
13.50 |
|
|
|
6 |
A' |
1641 |
1583 |
22.33 |
|
|
|
7 |
A' |
1480 |
1428 |
6.34 |
|
|
|
8 |
A' |
1467 |
1415 |
1.11 |
|
|
|
9 |
A' |
1459 |
1407 |
0.07 |
|
|
|
10 |
A' |
1385 |
1336 |
0.58 |
|
|
|
11 |
A' |
1382 |
1333 |
8.74 |
|
|
|
12 |
A' |
1302 |
1256 |
4.37 |
|
|
|
13 |
A' |
1135 |
1094 |
3.35 |
|
|
|
14 |
A' |
1104 |
1065 |
18.06 |
|
|
|
15 |
A' |
1049 |
1012 |
0.33 |
|
|
|
16 |
A' |
903 |
871 |
57.14 |
|
|
|
17 |
A' |
821 |
792 |
116.38 |
|
|
|
18 |
A' |
445 |
429 |
3.52 |
|
|
|
19 |
A' |
264 |
254 |
3.87 |
|
|
|
20 |
A" |
3581 |
3454 |
0.47 |
|
|
|
21 |
A" |
3110 |
3000 |
58.72 |
|
|
|
22 |
A" |
3081 |
2972 |
35.99 |
|
|
|
23 |
A" |
3053 |
2945 |
1.50 |
|
|
|
24 |
A" |
1469 |
1417 |
7.44 |
|
|
|
25 |
A" |
1373 |
1324 |
0.13 |
|
|
|
26 |
A" |
1306 |
1260 |
0.54 |
|
|
|
27 |
A" |
1224 |
1181 |
0.02 |
|
|
|
28 |
A" |
1023 |
987 |
0.01 |
|
|
|
29 |
A" |
850 |
820 |
0.89 |
|
|
|
30 |
A" |
735 |
709 |
2.51 |
|
|
|
31 |
A" |
270 |
260 |
34.77 |
|
|
|
32 |
A" |
217 |
210 |
8.58 |
|
|
|
33 |
A" |
126 |
122 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26476.0 cm
-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 25538.7 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.440 |
|
|
|
2 |
C |
0.638 |
|
|
|
3 |
C |
0.741 |
|
|
|
4 |
N |
-0.252 |
|
|
|
5 |
H |
-0.169 |
|
|
|
6 |
H |
-0.139 |
|
|
|
7 |
H |
-0.139 |
|
|
|
8 |
H |
-0.248 |
|
|
|
9 |
H |
-0.248 |
|
|
|
10 |
H |
-0.277 |
|
|
|
11 |
H |
-0.277 |
|
|
|
12 |
H |
-0.036 |
|
|
|
13 |
H |
-0.036 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.106 |
1.379 |
0.000 |
1.383 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.558 |
-1.929 |
0.000 |
y |
-1.929 |
-32.847 |
0.000 |
z |
0.000 |
0.000 |
-25.756 |
|
Traceless |
| x | y | z |
x |
2.743 |
-1.929 |
0.000 |
y |
-1.929 |
-6.690 |
0.000 |
z |
0.000 |
0.000 |
3.946 |
|
Polar |
3z2-r2 | 7.893 |
x2-y2 | 6.288 |
xy | -1.929 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.067 |
0.735 |
0.000 |
y |
0.735 |
7.861 |
0.000 |
z |
0.000 |
0.000 |
6.723 |
<r2> (average value of r
2) Å
2
<r2> |
113.249 |
(<r2>)1/2 |
10.642 |