Vibrational Frequencies calculated at BLYP/STO-3G
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 |
3464 |
3205 |
51.71 |
|
|
|
2 |
A |
3273 |
3028 |
21.71 |
|
|
|
3 |
A |
3247 |
3004 |
0.02 |
|
|
|
4 |
A |
1798 |
1664 |
10.14 |
|
|
|
5 |
A |
1452 |
1343 |
0.17 |
|
|
|
6 |
A |
1074 |
994 |
1.69 |
|
|
|
7 |
A |
809 |
748 |
3.03 |
|
|
|
8 |
A |
480 |
444 |
10.98 |
|
|
|
9 |
A |
233 |
215 |
99.94 |
|
|
|
10 |
E |
3460 |
3202 |
8.04 |
|
|
|
10 |
E |
3460 |
3202 |
8.04 |
|
|
|
11 |
E |
3282 |
3036 |
28.73 |
|
|
|
11 |
E |
3282 |
3036 |
28.73 |
|
|
|
12 |
E |
1804 |
1669 |
1.76 |
|
|
|
12 |
E |
1804 |
1669 |
1.76 |
|
|
|
13 |
E |
1447 |
1339 |
20.00 |
|
|
|
13 |
E |
1447 |
1339 |
20.00 |
|
|
|
14 |
E |
1251 |
1157 |
32.24 |
|
|
|
14 |
E |
1251 |
1157 |
32.23 |
|
|
|
15 |
E |
1143 |
1058 |
13.38 |
|
|
|
15 |
E |
1143 |
1058 |
13.38 |
|
|
|
16 |
E |
881 |
815 |
97.82 |
|
|
|
16 |
E |
881 |
815 |
97.82 |
|
|
|
17 |
E |
371 |
343 |
25.45 |
|
|
|
17 |
E |
371 |
343 |
25.45 |
|
|
|
18 |
E |
243 |
225 |
16.42 |
|
|
|
18 |
E |
243 |
225 |
16.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21795.8 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 20165.4 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.107 |
|
|
|
2 |
H |
0.081 |
|
|
|
3 |
N |
-0.353 |
|
|
|
4 |
N |
-0.353 |
|
|
|
5 |
N |
-0.353 |
|
|
|
6 |
H |
0.153 |
|
|
|
7 |
H |
0.153 |
|
|
|
8 |
H |
0.153 |
|
|
|
9 |
H |
0.137 |
|
|
|
10 |
H |
0.137 |
|
|
|
11 |
H |
0.137 |
|
|
|
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 |
-0.943 |
0.943 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.987 |
0.000 |
0.000 |
y |
0.000 |
-25.987 |
0.000 |
z |
0.000 |
0.000 |
-20.809 |
|
Traceless |
| x | y | z |
x |
-2.589 |
0.000 |
0.000 |
y |
0.000 |
-2.589 |
0.000 |
z |
0.000 |
0.000 |
5.178 |
|
Polar |
3z2-r2 | 10.357 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.031 |
0.000 |
0.000 |
y |
0.000 |
3.031 |
0.000 |
z |
0.000 |
0.000 |
3.157 |
<r2> (average value of r
2) Å
2
<r2> |
87.497 |
(<r2>)1/2 |
9.354 |