Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
4209 |
3824 |
131.19 |
|
|
|
2 |
A |
3266 |
2968 |
27.42 |
|
|
|
3 |
A |
3250 |
2953 |
2.60 |
|
|
|
4 |
A |
3162 |
2873 |
23.36 |
|
|
|
5 |
A |
1938 |
1761 |
8.00 |
|
|
|
6 |
A |
1601 |
1455 |
12.85 |
|
|
|
7 |
A |
1576 |
1432 |
15.93 |
|
|
|
8 |
A |
1527 |
1388 |
20.98 |
|
|
|
9 |
A |
1416 |
1286 |
64.69 |
|
|
|
10 |
A |
1244 |
1131 |
8.33 |
|
|
|
11 |
A |
1151 |
1046 |
151.88 |
|
|
|
12 |
A |
986 |
896 |
2.01 |
|
|
|
13 |
A |
612 |
556 |
14.55 |
|
|
|
14 |
A |
354 |
322 |
2.84 |
|
|
|
15 |
A |
3208 |
2915 |
24.25 |
|
|
|
16 |
A |
1598 |
1452 |
8.14 |
|
|
|
17 |
A |
1202 |
1092 |
3.29 |
|
|
|
18 |
A |
1008 |
916 |
8.20 |
|
|
|
19 |
A |
375 |
341 |
145.96 |
|
|
|
20 |
A |
322 |
292 |
5.22 |
|
|
|
21 |
A |
214 |
194 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17108.6 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 15544.9 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.317 |
|
|
|
2 |
C |
0.569 |
|
|
|
3 |
N |
-0.497 |
|
|
|
4 |
O |
-0.552 |
|
|
|
5 |
H |
0.247 |
|
|
|
6 |
H |
0.141 |
|
|
|
7 |
H |
0.133 |
|
|
|
8 |
H |
0.133 |
|
|
|
9 |
H |
0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.433 |
0.858 |
0.000 |
0.962 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.625 |
-1.965 |
0.000 |
y |
-1.965 |
-18.872 |
0.000 |
z |
0.000 |
0.000 |
-25.327 |
|
Traceless |
| x | y | z |
x |
-3.526 |
-1.965 |
0.000 |
y |
-1.965 |
6.604 |
0.000 |
z |
0.000 |
0.000 |
-3.078 |
|
Polar |
3z2-r2 | -6.157 |
x2-y2 | -6.753 |
xy | -1.965 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.635 |
-1.220 |
0.000 |
y |
-1.220 |
7.002 |
0.000 |
z |
0.000 |
0.000 |
4.095 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |