Vibrational Frequencies calculated at BLYP/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 |
3525 |
3518 |
26.66 |
|
|
|
2 |
A |
3197 |
3191 |
3.67 |
|
|
|
3 |
A |
3170 |
3164 |
4.40 |
|
|
|
4 |
A |
3066 |
3060 |
4.35 |
|
|
|
5 |
A |
2994 |
2989 |
20.45 |
|
|
|
6 |
A |
2949 |
2943 |
40.53 |
|
|
|
7 |
A |
1525 |
1522 |
28.67 |
|
|
|
8 |
A |
1455 |
1453 |
4.75 |
|
|
|
9 |
A |
1432 |
1429 |
3.59 |
|
|
|
10 |
A |
1421 |
1418 |
6.13 |
|
|
|
11 |
A |
1371 |
1369 |
33.83 |
|
|
|
12 |
A |
1358 |
1355 |
0.30 |
|
|
|
13 |
A |
1327 |
1325 |
1.06 |
|
|
|
14 |
A |
1225 |
1222 |
15.49 |
|
|
|
15 |
A |
1135 |
1132 |
4.67 |
|
|
|
16 |
A |
1093 |
1090 |
2.73 |
|
|
|
17 |
A |
1057 |
1055 |
21.50 |
|
|
|
18 |
A |
1018 |
1016 |
0.44 |
|
|
|
19 |
A |
967 |
966 |
10.21 |
|
|
|
20 |
A |
929 |
928 |
2.34 |
|
|
|
21 |
A |
895 |
893 |
2.70 |
|
|
|
22 |
A |
814 |
813 |
12.02 |
|
|
|
23 |
A |
693 |
692 |
50.15 |
|
|
|
24 |
A |
663 |
662 |
6.21 |
|
|
|
25 |
A |
656 |
655 |
0.78 |
|
|
|
26 |
A |
620 |
619 |
11.49 |
|
|
|
27 |
A |
523 |
522 |
60.28 |
|
|
|
28 |
A |
339 |
338 |
5.09 |
|
|
|
29 |
A |
242 |
241 |
5.56 |
|
|
|
30 |
A |
68 |
68 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20862.8 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 20823.2 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 BLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.178 |
|
|
|
2 |
H |
-0.261 |
|
|
|
3 |
H |
-0.336 |
|
|
|
4 |
H |
-0.261 |
|
|
|
5 |
N |
0.011 |
|
|
|
6 |
H |
-0.244 |
|
|
|
7 |
C |
-0.281 |
|
|
|
8 |
N |
-0.269 |
|
|
|
9 |
C |
0.675 |
|
|
|
10 |
H |
-0.573 |
|
|
|
11 |
C |
0.960 |
|
|
|
12 |
H |
-0.599 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.576 |
3.487 |
-0.003 |
3.535 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.888 |
0.631 |
-0.002 |
y |
0.631 |
-35.543 |
-0.008 |
z |
-0.002 |
-0.008 |
-38.746 |
|
Traceless |
| x | y | z |
x |
5.257 |
0.631 |
-0.002 |
y |
0.631 |
-0.227 |
-0.008 |
z |
-0.002 |
-0.008 |
-5.030 |
|
Polar |
3z2-r2 | -10.060 |
x2-y2 | 3.656 |
xy | 0.631 |
xz | -0.002 |
yz | -0.008 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.535 |
-0.072 |
0.000 |
y |
-0.072 |
10.306 |
-0.000 |
z |
0.000 |
-0.000 |
6.824 |
<r2> (average value of r
2) Å
2
<r2> |
142.462 |
(<r2>)1/2 |
11.936 |