Vibrational Frequencies calculated at mPW1PW91/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' |
3597 |
3447 |
17.36 |
|
|
|
2 |
A' |
3232 |
3097 |
10.73 |
|
|
|
3 |
A' |
3209 |
3075 |
3.15 |
|
|
|
4 |
A' |
3192 |
3059 |
16.65 |
|
|
|
5 |
A' |
1682 |
1612 |
148.23 |
|
|
|
6 |
A' |
1644 |
1575 |
30.70 |
|
|
|
7 |
A' |
1536 |
1472 |
66.53 |
|
|
|
8 |
A' |
1316 |
1261 |
55.33 |
|
|
|
9 |
A' |
1196 |
1146 |
8.68 |
|
|
|
10 |
A' |
1059 |
1014 |
4.32 |
|
|
|
11 |
A' |
1006 |
964 |
0.46 |
|
|
|
12 |
A' |
981 |
940 |
0.04 |
|
|
|
13 |
A' |
885 |
848 |
8.74 |
|
|
|
14 |
A' |
838 |
803 |
3.68 |
|
|
|
15 |
A' |
760 |
729 |
71.99 |
|
|
|
16 |
A' |
703 |
673 |
26.38 |
|
|
|
17 |
A' |
576 |
552 |
190.25 |
|
|
|
18 |
A' |
534 |
511 |
5.02 |
|
|
|
19 |
A' |
502 |
481 |
102.25 |
|
|
|
20 |
A' |
220 |
211 |
5.55 |
|
|
|
21 |
A" |
3705 |
3551 |
16.72 |
|
|
|
22 |
A" |
3214 |
3080 |
29.25 |
|
|
|
23 |
A" |
3193 |
3060 |
3.32 |
|
|
|
24 |
A" |
1656 |
1587 |
4.67 |
|
|
|
25 |
A" |
1501 |
1438 |
1.34 |
|
|
|
26 |
A" |
1391 |
1333 |
7.98 |
|
|
|
27 |
A" |
1350 |
1294 |
0.04 |
|
|
|
28 |
A" |
1172 |
1123 |
1.22 |
|
|
|
29 |
A" |
1135 |
1088 |
4.03 |
|
|
|
30 |
A" |
1072 |
1027 |
3.68 |
|
|
|
31 |
A" |
971 |
931 |
0.00 |
|
|
|
32 |
A" |
828 |
794 |
0.02 |
|
|
|
33 |
A" |
629 |
603 |
0.29 |
|
|
|
34 |
A" |
416 |
399 |
0.21 |
|
|
|
35 |
A" |
380 |
364 |
0.28 |
|
|
|
36 |
A" |
289 |
277 |
17.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25784.2 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 24709.0 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 mPW1PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.661 |
|
|
|
2 |
C |
0.589 |
|
|
|
3 |
C |
0.659 |
|
|
|
4 |
C |
0.308 |
|
|
|
5 |
C |
0.659 |
|
|
|
6 |
C |
0.589 |
|
|
|
7 |
N |
-0.214 |
|
|
|
8 |
H |
-0.713 |
|
|
|
9 |
H |
-0.584 |
|
|
|
10 |
H |
-0.568 |
|
|
|
11 |
H |
-0.584 |
|
|
|
12 |
H |
-0.713 |
|
|
|
13 |
H |
-0.045 |
|
|
|
14 |
H |
-0.045 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.937 |
1.287 |
0.000 |
1.591 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.835 |
-3.118 |
0.000 |
y |
-3.118 |
-35.134 |
0.000 |
z |
0.000 |
0.000 |
-36.621 |
|
Traceless |
| x | y | z |
x |
-10.957 |
-3.118 |
0.000 |
y |
-3.118 |
6.594 |
0.000 |
z |
0.000 |
0.000 |
4.363 |
|
Polar |
3z2-r2 | 8.726 |
x2-y2 | -11.701 |
xy | -3.118 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.488 |
-0.007 |
0.000 |
y |
-0.007 |
15.558 |
0.000 |
z |
0.000 |
0.000 |
12.924 |
<r2> (average value of r
2) Å
2
<r2> |
192.153 |
(<r2>)1/2 |
13.862 |