Vibrational Frequencies calculated at HF/Def2TZVPP
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' |
3365 |
3050 |
8.73 |
|
|
|
2 |
A' |
3341 |
3028 |
8.97 |
|
|
|
3 |
A' |
3274 |
2968 |
26.80 |
|
|
|
4 |
A' |
3176 |
2879 |
0.76 |
|
|
|
5 |
A' |
1959 |
1775 |
473.92 |
|
|
|
6 |
A' |
1871 |
1696 |
111.03 |
|
|
|
7 |
A' |
1776 |
1610 |
77.11 |
|
|
|
8 |
A' |
1549 |
1404 |
17.92 |
|
|
|
9 |
A' |
1530 |
1387 |
34.58 |
|
|
|
10 |
A' |
1519 |
1376 |
12.56 |
|
|
|
11 |
A' |
1462 |
1325 |
10.87 |
|
|
|
12 |
A' |
1341 |
1215 |
39.18 |
|
|
|
13 |
A' |
1308 |
1186 |
23.84 |
|
|
|
14 |
A' |
1071 |
971 |
6.87 |
|
|
|
15 |
A' |
1054 |
955 |
30.90 |
|
|
|
16 |
A' |
985 |
893 |
13.24 |
|
|
|
17 |
A' |
810 |
734 |
3.16 |
|
|
|
18 |
A' |
668 |
606 |
3.02 |
|
|
|
19 |
A' |
522 |
474 |
4.28 |
|
|
|
20 |
A' |
493 |
447 |
15.40 |
|
|
|
21 |
A" |
3206 |
2906 |
1.78 |
|
|
|
22 |
A" |
1308 |
1186 |
4.05 |
|
|
|
23 |
A" |
1148 |
1041 |
0.17 |
|
|
|
24 |
A" |
1110 |
1007 |
4.72 |
|
|
|
25 |
A" |
922 |
836 |
0.05 |
|
|
|
26 |
A" |
898 |
814 |
38.55 |
|
|
|
27 |
A" |
593 |
538 |
0.00 |
|
|
|
28 |
A" |
483 |
438 |
12.30 |
|
|
|
29 |
A" |
293 |
266 |
1.26 |
|
|
|
30 |
A" |
66 |
60 |
14.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21550.9 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 19533.7 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.362 |
|
|
|
2 |
C |
0.100 |
|
|
|
3 |
C |
-0.003 |
|
|
|
4 |
C |
0.320 |
|
|
|
5 |
C |
-0.181 |
|
|
|
6 |
C |
0.123 |
|
|
|
7 |
O |
-0.431 |
|
|
|
8 |
H |
0.076 |
|
|
|
9 |
H |
0.080 |
|
|
|
10 |
H |
0.106 |
|
|
|
11 |
H |
0.093 |
|
|
|
12 |
H |
0.080 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.045 |
-1.950 |
0.000 |
2.212 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.614 |
0.808 |
0.000 |
y |
0.808 |
-54.457 |
0.000 |
z |
0.000 |
0.000 |
-40.527 |
|
Traceless |
| x | y | z |
x |
14.878 |
0.808 |
0.000 |
y |
0.808 |
-17.887 |
0.000 |
z |
0.000 |
0.000 |
3.009 |
|
Polar |
3z2-r2 | 6.018 |
x2-y2 | 21.843 |
xy | 0.808 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.859 |
0.011 |
0.000 |
y |
0.011 |
11.267 |
0.000 |
z |
0.000 |
0.000 |
5.738 |
<r2> (average value of r
2) Å
2
<r2> |
177.081 |
(<r2>)1/2 |
13.307 |