Vibrational Frequencies calculated at BLYP/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' |
3063 |
3046 |
45.24 |
|
|
|
2 |
A' |
3038 |
3022 |
9.78 |
|
|
|
3 |
A' |
3003 |
2986 |
1.17 |
|
|
|
4 |
A' |
2991 |
2975 |
30.44 |
|
|
|
5 |
A' |
2986 |
2970 |
5.15 |
|
|
|
6 |
A' |
2249 |
2237 |
12.67 |
|
|
|
7 |
A' |
1467 |
1459 |
0.85 |
|
|
|
8 |
A' |
1450 |
1442 |
2.02 |
|
|
|
9 |
A' |
1309 |
1302 |
1.99 |
|
|
|
10 |
A' |
1241 |
1234 |
1.12 |
|
|
|
11 |
A' |
1200 |
1194 |
0.17 |
|
|
|
12 |
A' |
1092 |
1086 |
1.50 |
|
|
|
13 |
A' |
1034 |
1028 |
0.09 |
|
|
|
14 |
A' |
925 |
920 |
0.37 |
|
|
|
15 |
A' |
865 |
860 |
1.09 |
|
|
|
16 |
A' |
727 |
723 |
1.26 |
|
|
|
17 |
A' |
578 |
575 |
0.90 |
|
|
|
18 |
A' |
513 |
510 |
0.47 |
|
|
|
19 |
A' |
253 |
252 |
1.88 |
|
|
|
20 |
A' |
117 |
117 |
2.51 |
|
|
|
21 |
A" |
3054 |
3037 |
10.68 |
|
|
|
22 |
A" |
2999 |
2983 |
51.22 |
|
|
|
23 |
A" |
1441 |
1433 |
0.55 |
|
|
|
24 |
A" |
1239 |
1233 |
0.39 |
|
|
|
25 |
A" |
1221 |
1215 |
0.07 |
|
|
|
26 |
A" |
1204 |
1197 |
0.06 |
|
|
|
27 |
A" |
1171 |
1165 |
0.21 |
|
|
|
28 |
A" |
988 |
983 |
0.18 |
|
|
|
29 |
A" |
909 |
904 |
0.22 |
|
|
|
30 |
A" |
904 |
899 |
0.99 |
|
|
|
31 |
A" |
766 |
762 |
0.72 |
|
|
|
32 |
A" |
525 |
522 |
0.01 |
|
|
|
33 |
A" |
177 |
176 |
4.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23350.5 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 23222.1 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.346 |
|
|
|
2 |
C |
0.281 |
|
|
|
3 |
C |
-0.086 |
|
|
|
4 |
C |
-0.181 |
|
|
|
5 |
C |
-0.189 |
|
|
|
6 |
C |
-0.189 |
|
|
|
7 |
H |
0.101 |
|
|
|
8 |
H |
0.095 |
|
|
|
9 |
H |
0.095 |
|
|
|
10 |
H |
0.110 |
|
|
|
11 |
H |
0.099 |
|
|
|
12 |
H |
0.110 |
|
|
|
13 |
H |
0.099 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.846 |
-2.970 |
0.000 |
4.114 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.322 |
-6.413 |
0.000 |
y |
-6.413 |
-42.319 |
0.000 |
z |
0.000 |
0.000 |
-35.194 |
|
Traceless |
| x | y | z |
x |
-0.566 |
-6.413 |
0.000 |
y |
-6.413 |
-5.061 |
0.000 |
z |
0.000 |
0.000 |
5.627 |
|
Polar |
3z2-r2 | 11.254 |
x2-y2 | 2.997 |
xy | -6.413 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.294 |
1.880 |
0.000 |
y |
1.880 |
9.261 |
0.000 |
z |
0.000 |
0.000 |
7.333 |
<r2> (average value of r
2) Å
2
<r2> |
160.454 |
(<r2>)1/2 |
12.667 |