Vibrational Frequencies calculated at B3PW91/aug-cc-pVTZ
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' |
3131 |
3022 |
14.00 |
67.46 |
0.70 |
0.83 |
2 |
A' |
3055 |
2948 |
17.16 |
56.78 |
0.04 |
0.08 |
3 |
A' |
3051 |
2945 |
3.57 |
246.64 |
0.02 |
0.04 |
4 |
A' |
2360 |
2278 |
12.36 |
94.46 |
0.16 |
0.27 |
5 |
A' |
1498 |
1446 |
5.91 |
2.92 |
0.73 |
0.84 |
6 |
A' |
1463 |
1412 |
6.17 |
7.90 |
0.66 |
0.80 |
7 |
A' |
1410 |
1361 |
1.63 |
0.46 |
0.56 |
0.71 |
8 |
A' |
1343 |
1296 |
3.02 |
2.96 |
0.43 |
0.60 |
9 |
A' |
1091 |
1053 |
3.77 |
4.94 |
0.12 |
0.21 |
10 |
A' |
1025 |
989 |
0.33 |
3.87 |
0.41 |
0.58 |
11 |
A' |
847 |
818 |
0.05 |
5.77 |
0.07 |
0.13 |
12 |
A' |
552 |
533 |
0.87 |
1.42 |
0.15 |
0.26 |
13 |
A' |
212 |
205 |
4.36 |
1.96 |
0.71 |
0.83 |
14 |
A" |
3136 |
3027 |
12.91 |
25.30 |
0.75 |
0.86 |
15 |
A" |
3087 |
2980 |
0.40 |
80.79 |
0.75 |
0.86 |
16 |
A" |
1490 |
1438 |
7.98 |
5.02 |
0.75 |
0.86 |
17 |
A" |
1285 |
1240 |
0.01 |
1.91 |
0.75 |
0.86 |
18 |
A" |
1109 |
1070 |
0.43 |
0.10 |
0.75 |
0.86 |
19 |
A" |
786 |
758 |
3.92 |
0.39 |
0.75 |
0.86 |
20 |
A" |
394 |
380 |
0.40 |
1.24 |
0.75 |
0.86 |
21 |
A" |
217 |
210 |
1.06 |
0.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16270.6 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 15702.8 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.659 |
|
|
|
2 |
C |
-0.068 |
|
|
|
3 |
C |
0.232 |
|
|
|
4 |
N |
-0.537 |
|
|
|
5 |
H |
0.205 |
|
|
|
6 |
H |
0.219 |
|
|
|
7 |
H |
0.219 |
|
|
|
8 |
H |
0.194 |
|
|
|
9 |
H |
0.194 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.367 |
3.413 |
0.000 |
4.154 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.263 |
-3.857 |
0.000 |
y |
-3.857 |
-27.708 |
0.000 |
z |
0.000 |
0.000 |
-23.844 |
|
Traceless |
| x | y | z |
x |
-1.487 |
-3.857 |
0.000 |
y |
-3.857 |
-2.154 |
0.000 |
z |
0.000 |
0.000 |
3.641 |
|
Polar |
3z2-r2 | 7.282 |
x2-y2 | 0.445 |
xy | -3.857 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.637 |
1.177 |
0.000 |
y |
1.177 |
6.816 |
0.000 |
z |
0.000 |
0.000 |
5.099 |
<r2> (average value of r
2) Å
2
<r2> |
87.755 |
(<r2>)1/2 |
9.368 |