Vibrational Frequencies calculated at HF/3-21G
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 |
3524 |
3191 |
0.10 |
|
|
|
2 |
A |
3344 |
3028 |
0.97 |
|
|
|
3 |
A |
3317 |
3003 |
8.89 |
|
|
|
4 |
A |
3243 |
2937 |
14.96 |
|
|
|
5 |
A |
1673 |
1515 |
13.29 |
|
|
|
6 |
A |
1654 |
1498 |
13.05 |
|
|
|
7 |
A |
1611 |
1459 |
2.30 |
|
|
|
8 |
A |
1555 |
1408 |
2.46 |
|
|
|
9 |
A |
1481 |
1341 |
62.47 |
|
|
|
10 |
A |
1375 |
1246 |
4.62 |
|
|
|
11 |
A |
1362 |
1233 |
5.16 |
|
|
|
12 |
A |
1270 |
1150 |
0.01 |
|
|
|
13 |
A |
1252 |
1134 |
8.28 |
|
|
|
14 |
A |
1180 |
1069 |
17.63 |
|
|
|
15 |
A |
1117 |
1012 |
3.78 |
|
|
|
16 |
A |
1053 |
954 |
18.12 |
|
|
|
17 |
A |
1029 |
932 |
7.64 |
|
|
|
18 |
A |
990 |
897 |
83.11 |
|
|
|
19 |
A |
785 |
711 |
14.84 |
|
|
|
20 |
A |
734 |
664 |
0.78 |
|
|
|
21 |
A |
717 |
649 |
15.78 |
|
|
|
22 |
A |
363 |
329 |
6.44 |
|
|
|
23 |
A |
247 |
223 |
11.13 |
|
|
|
24 |
A |
74 |
67 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17474.7 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 15825.1 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 HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.299 |
0.034 |
|
0.038 |
2 |
C |
0.298 |
0.570 |
|
0.624 |
3 |
N |
-0.315 |
-0.664 |
|
-0.681 |
4 |
N |
-0.371 |
-0.431 |
|
-0.460 |
5 |
N |
0.004 |
-0.250 |
|
-0.242 |
6 |
N |
-0.383 |
0.688 |
|
0.669 |
7 |
H |
0.256 |
0.144 |
|
0.197 |
8 |
H |
0.262 |
0.106 |
|
0.160 |
9 |
H |
0.256 |
0.144 |
|
0.196 |
10 |
C |
-0.306 |
-0.340 |
|
-0.503 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.587 |
-1.615 |
-0.000 |
3.050 |
CHELPG |
-2.429 |
-1.413 |
0.000 |
2.810 |
AIM |
|
|
|
|
ESP |
-2.528 |
-1.601 |
-0.000 |
2.992 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.968 |
-4.728 |
0.001 |
y |
-4.728 |
-41.091 |
-0.000 |
z |
0.001 |
-0.000 |
-35.104 |
|
Traceless |
| x | y | z |
x |
10.130 |
-4.728 |
0.001 |
y |
-4.728 |
-9.555 |
-0.000 |
z |
0.001 |
-0.000 |
-0.575 |
|
Polar |
3z2-r2 | -1.149 |
x2-y2 | 13.123 |
xy | -4.728 |
xz | 0.001 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.463 |
-0.158 |
-0.000 |
y |
-0.158 |
5.472 |
0.000 |
z |
-0.000 |
0.000 |
2.955 |
<r2> (average value of r
2) Å
2
<r2> |
125.633 |
(<r2>)1/2 |
11.209 |