Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
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' |
3167 |
3024 |
15.97 |
|
|
|
2 |
A' |
3160 |
3017 |
27.07 |
|
|
|
3 |
A' |
3073 |
2934 |
14.66 |
|
|
|
4 |
A' |
3068 |
2929 |
3.06 |
|
|
|
5 |
A' |
2384 |
2276 |
10.01 |
|
|
|
6 |
A' |
1512 |
1444 |
8.80 |
|
|
|
7 |
A' |
1501 |
1433 |
8.05 |
|
|
|
8 |
A' |
1422 |
1358 |
2.54 |
|
|
|
9 |
A' |
1350 |
1289 |
6.88 |
|
|
|
10 |
A' |
1199 |
1145 |
2.92 |
|
|
|
11 |
A' |
1127 |
1076 |
4.67 |
|
|
|
12 |
A' |
944 |
901 |
1.07 |
|
|
|
13 |
A' |
783 |
747 |
0.61 |
|
|
|
14 |
A' |
559 |
534 |
1.46 |
|
|
|
15 |
A' |
350 |
334 |
0.25 |
|
|
|
16 |
A' |
285 |
272 |
1.21 |
|
|
|
17 |
A' |
220 |
210 |
2.11 |
|
|
|
18 |
A" |
3166 |
3022 |
9.97 |
|
|
|
19 |
A" |
3157 |
3014 |
0.35 |
|
|
|
20 |
A" |
3071 |
2932 |
14.61 |
|
|
|
21 |
A" |
1490 |
1422 |
3.28 |
|
|
|
22 |
A" |
1487 |
1420 |
0.48 |
|
|
|
23 |
A" |
1400 |
1337 |
3.64 |
|
|
|
24 |
A" |
1324 |
1264 |
0.49 |
|
|
|
25 |
A" |
1142 |
1090 |
2.06 |
|
|
|
26 |
A" |
978 |
934 |
0.35 |
|
|
|
27 |
A" |
937 |
894 |
2.25 |
|
|
|
28 |
A" |
582 |
555 |
0.03 |
|
|
|
29 |
A" |
223 |
213 |
0.02 |
|
|
|
30 |
A" |
190 |
181 |
4.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22624.9 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 21600.0 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 mPW1PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.346 |
|
|
|
2 |
C |
0.295 |
|
|
|
3 |
C |
-0.182 |
|
|
|
4 |
C |
-0.451 |
|
|
|
5 |
C |
-0.451 |
|
|
|
6 |
H |
0.166 |
|
|
|
7 |
H |
0.153 |
|
|
|
8 |
H |
0.167 |
|
|
|
9 |
H |
0.165 |
|
|
|
10 |
H |
0.153 |
|
|
|
11 |
H |
0.167 |
|
|
|
12 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.129 |
3.832 |
0.000 |
3.995 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.909 |
1.721 |
0.000 |
y |
1.721 |
-38.517 |
0.000 |
z |
0.000 |
0.000 |
-29.441 |
|
Traceless |
| x | y | z |
x |
4.071 |
1.721 |
0.000 |
y |
1.721 |
-8.842 |
0.000 |
z |
0.000 |
0.000 |
4.771 |
|
Polar |
3z2-r2 | 9.543 |
x2-y2 | 8.608 |
xy | 1.721 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.762 |
-0.582 |
0.000 |
y |
-0.582 |
8.248 |
0.000 |
z |
0.000 |
0.000 |
6.438 |
<r2> (average value of r
2) Å
2
<r2> |
128.038 |
(<r2>)1/2 |
11.315 |