Vibrational Frequencies calculated at HF/SDD
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 |
3834 |
3452 |
0.13 |
|
|
|
2 |
A |
3297 |
2969 |
6.43 |
|
|
|
3 |
A |
3252 |
2928 |
14.59 |
|
|
|
4 |
A |
3171 |
2855 |
161.80 |
|
|
|
5 |
A |
1681 |
1514 |
4.90 |
|
|
|
6 |
A |
1667 |
1501 |
0.16 |
|
|
|
7 |
A |
1646 |
1482 |
0.25 |
|
|
|
8 |
A |
1602 |
1443 |
0.25 |
|
|
|
9 |
A |
1396 |
1257 |
14.35 |
|
|
|
10 |
A |
1273 |
1146 |
0.38 |
|
|
|
11 |
A |
1250 |
1126 |
0.07 |
|
|
|
12 |
A |
982 |
884 |
8.46 |
|
|
|
13 |
A |
731 |
659 |
272.63 |
|
|
|
14 |
A |
378 |
341 |
12.01 |
|
|
|
15 |
A |
271 |
244 |
2.97 |
|
|
|
16 |
A |
178 |
160 |
0.37 |
|
|
|
17 |
B |
3847 |
3464 |
2.81 |
|
|
|
18 |
B |
3297 |
2968 |
106.28 |
|
|
|
19 |
B |
3251 |
2928 |
136.53 |
|
|
|
20 |
B |
3156 |
2841 |
14.83 |
|
|
|
21 |
B |
1669 |
1503 |
14.88 |
|
|
|
22 |
B |
1641 |
1478 |
18.72 |
|
|
|
23 |
B |
1615 |
1454 |
0.09 |
|
|
|
24 |
B |
1590 |
1432 |
0.94 |
|
|
|
25 |
B |
1290 |
1161 |
8.68 |
|
|
|
26 |
B |
1235 |
1112 |
18.06 |
|
|
|
27 |
B |
1115 |
1004 |
1.87 |
|
|
|
28 |
B |
654 |
589 |
49.97 |
|
|
|
29 |
B |
527 |
474 |
20.46 |
|
|
|
30 |
B |
207 |
186 |
2.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25851.5 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 23276.7 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.413 |
|
|
|
2 |
N |
-0.413 |
|
|
|
3 |
C |
-0.439 |
|
|
|
4 |
C |
-0.439 |
|
|
|
5 |
H |
0.309 |
|
|
|
6 |
H |
0.309 |
|
|
|
7 |
H |
0.189 |
|
|
|
8 |
H |
0.165 |
|
|
|
9 |
H |
0.189 |
|
|
|
10 |
H |
0.189 |
|
|
|
11 |
H |
0.165 |
|
|
|
12 |
H |
0.189 |
|
|
|
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 |
1.716 |
1.716 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.138 |
-2.016 |
0.000 |
y |
-2.016 |
-25.419 |
0.000 |
z |
0.000 |
0.000 |
-29.516 |
|
Traceless |
| x | y | z |
x |
3.329 |
-2.016 |
0.000 |
y |
-2.016 |
1.408 |
0.000 |
z |
0.000 |
0.000 |
-4.737 |
|
Polar |
3z2-r2 | -9.475 |
x2-y2 | 1.281 |
xy | -2.016 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.605 |
-0.273 |
0.000 |
y |
-0.273 |
5.765 |
0.000 |
z |
0.000 |
0.000 |
4.493 |
<r2> (average value of r
2) Å
2
<r2> |
93.869 |
(<r2>)1/2 |
9.689 |