Vibrational Frequencies calculated at HF/CEP-121G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3393 |
3065 |
11.96 |
|
|
|
2 |
A1 |
3380 |
3053 |
33.49 |
|
|
|
3 |
A1 |
3354 |
3030 |
12.96 |
|
|
|
4 |
A1 |
1767 |
1596 |
102.22 |
|
|
|
5 |
A1 |
1549 |
1399 |
86.21 |
|
|
|
6 |
A1 |
1241 |
1121 |
0.85 |
|
|
|
7 |
A1 |
1144 |
1034 |
2.40 |
|
|
|
8 |
A1 |
1081 |
976 |
4.96 |
|
|
|
9 |
A1 |
739 |
668 |
3.89 |
|
|
|
10 |
A2 |
1123 |
1015 |
0.00 |
|
|
|
11 |
A2 |
455 |
411 |
0.00 |
|
|
|
12 |
B1 |
1146 |
1035 |
0.00 |
|
|
|
13 |
B1 |
1086 |
981 |
0.67 |
|
|
|
14 |
B1 |
901 |
814 |
11.07 |
|
|
|
15 |
B1 |
780 |
704 |
56.06 |
|
|
|
16 |
B1 |
406 |
367 |
3.09 |
|
|
|
17 |
B2 |
3359 |
3034 |
37.95 |
|
|
|
18 |
B2 |
1768 |
1597 |
147.31 |
|
|
|
19 |
B2 |
1615 |
1459 |
23.43 |
|
|
|
20 |
B2 |
1504 |
1358 |
1.26 |
|
|
|
21 |
B2 |
1340 |
1210 |
13.76 |
|
|
|
22 |
B2 |
1188 |
1073 |
9.24 |
|
|
|
23 |
B2 |
1125 |
1016 |
6.63 |
|
|
|
24 |
B2 |
676 |
610 |
11.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18058.8 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 16314.3 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.103 |
|
|
|
2 |
C |
-0.138 |
|
|
|
3 |
C |
-0.249 |
|
|
|
4 |
C |
-0.249 |
|
|
|
5 |
N |
-0.076 |
|
|
|
6 |
N |
-0.076 |
|
|
|
7 |
H |
0.254 |
|
|
|
8 |
H |
0.210 |
|
|
|
9 |
H |
0.213 |
|
|
|
10 |
H |
0.213 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.467 |
2.467 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.109 |
0.000 |
0.000 |
y |
0.000 |
8.523 |
0.000 |
z |
0.000 |
0.000 |
8.986 |
<r2> (average value of r
2) Å
2
<r2> |
92.257 |
(<r2>)1/2 |
9.605 |