Vibrational Frequencies calculated at HF/CEP-31G
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 |
3840 |
3462 |
0.07 |
|
|
|
2 |
A |
3305 |
2979 |
12.06 |
|
|
|
3 |
A |
3258 |
2936 |
16.61 |
|
|
|
4 |
A |
3176 |
2863 |
196.23 |
|
|
|
5 |
A |
1675 |
1510 |
4.84 |
|
|
|
6 |
A |
1655 |
1492 |
0.00 |
|
|
|
7 |
A |
1634 |
1473 |
0.02 |
|
|
|
8 |
A |
1592 |
1435 |
0.47 |
|
|
|
9 |
A |
1397 |
1260 |
13.99 |
|
|
|
10 |
A |
1271 |
1145 |
0.22 |
|
|
|
11 |
A |
1242 |
1119 |
0.03 |
|
|
|
12 |
A |
978 |
882 |
7.82 |
|
|
|
13 |
A |
732 |
660 |
299.31 |
|
|
|
14 |
A |
374 |
337 |
10.79 |
|
|
|
15 |
A |
272 |
245 |
3.02 |
|
|
|
16 |
A |
172 |
155 |
0.42 |
|
|
|
17 |
B |
3853 |
3473 |
1.49 |
|
|
|
18 |
B |
3304 |
2978 |
147.76 |
|
|
|
19 |
B |
3258 |
2937 |
179.30 |
|
|
|
20 |
B |
3160 |
2849 |
17.83 |
|
|
|
21 |
B |
1657 |
1494 |
12.76 |
|
|
|
22 |
B |
1627 |
1466 |
16.39 |
|
|
|
23 |
B |
1604 |
1446 |
0.26 |
|
|
|
24 |
B |
1579 |
1423 |
0.38 |
|
|
|
25 |
B |
1284 |
1157 |
8.54 |
|
|
|
26 |
B |
1229 |
1108 |
19.34 |
|
|
|
27 |
B |
1115 |
1005 |
0.79 |
|
|
|
28 |
B |
652 |
588 |
54.94 |
|
|
|
29 |
B |
520 |
469 |
22.01 |
|
|
|
30 |
B |
209 |
189 |
2.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25810.1 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 23265.3 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.353 |
|
|
|
2 |
N |
-0.353 |
|
|
|
3 |
C |
-0.313 |
|
|
|
4 |
C |
-0.313 |
|
|
|
5 |
H |
0.278 |
|
|
|
6 |
H |
0.278 |
|
|
|
7 |
H |
0.150 |
|
|
|
8 |
H |
0.106 |
|
|
|
9 |
H |
0.132 |
|
|
|
10 |
H |
0.150 |
|
|
|
11 |
H |
0.106 |
|
|
|
12 |
H |
0.132 |
|
|
|
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 |
1.821 |
1.821 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.919 |
-2.086 |
0.000 |
y |
-2.086 |
-25.315 |
0.000 |
z |
0.000 |
0.000 |
-29.582 |
|
Traceless |
| x | y | z |
x |
3.529 |
-2.086 |
0.000 |
y |
-2.086 |
1.435 |
0.000 |
z |
0.000 |
0.000 |
-4.965 |
|
Polar |
3z2-r2 | -9.930 |
x2-y2 | 1.396 |
xy | -2.086 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.471 |
-0.239 |
0.000 |
y |
-0.239 |
5.621 |
0.000 |
z |
0.000 |
0.000 |
4.469 |
<r2> (average value of r
2) Å
2
<r2> |
80.551 |
(<r2>)1/2 |
8.975 |