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 |
4028 |
3627 |
60.86 |
|
|
|
2 |
A |
3897 |
3509 |
48.84 |
|
|
|
3 |
A |
3875 |
3489 |
64.09 |
|
|
|
4 |
A |
3299 |
2970 |
53.57 |
|
|
|
5 |
A |
3293 |
2965 |
68.53 |
|
|
|
6 |
A |
3233 |
2911 |
43.17 |
|
|
|
7 |
A |
3207 |
2888 |
24.06 |
|
|
|
8 |
A |
3197 |
2879 |
71.85 |
|
|
|
9 |
A |
1840 |
1657 |
520.52 |
|
|
|
10 |
A |
1793 |
1614 |
342.48 |
|
|
|
11 |
A |
1689 |
1521 |
7.17 |
|
|
|
12 |
A |
1653 |
1489 |
18.52 |
|
|
|
13 |
A |
1645 |
1481 |
9.50 |
|
|
|
14 |
A |
1616 |
1455 |
49.63 |
|
|
|
15 |
A |
1575 |
1418 |
190.68 |
|
|
|
16 |
A |
1573 |
1416 |
221.45 |
|
|
|
17 |
A |
1515 |
1364 |
27.75 |
|
|
|
18 |
A |
1431 |
1288 |
0.01 |
|
|
|
19 |
A |
1305 |
1175 |
19.82 |
|
|
|
20 |
A |
1294 |
1165 |
5.97 |
|
|
|
21 |
A |
1217 |
1096 |
33.20 |
|
|
|
22 |
A |
1165 |
1049 |
13.03 |
|
|
|
23 |
A |
1071 |
965 |
0.92 |
|
|
|
24 |
A |
969 |
872 |
3.62 |
|
|
|
25 |
A |
917 |
825 |
1.27 |
|
|
|
26 |
A |
866 |
780 |
208.21 |
|
|
|
27 |
A |
621 |
559 |
273.66 |
|
|
|
28 |
A |
613 |
552 |
10.64 |
|
|
|
29 |
A |
596 |
536 |
9.95 |
|
|
|
30 |
A |
576 |
519 |
25.44 |
|
|
|
31 |
A |
479 |
431 |
170.27 |
|
|
|
32 |
A |
389 |
350 |
0.08 |
|
|
|
33 |
A |
281 |
253 |
0.03 |
|
|
|
34 |
A |
215 |
194 |
7.59 |
|
|
|
35 |
A |
129 |
116 |
1.37 |
|
|
|
36 |
A |
79 |
71 |
0.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28567.3 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 25722.0 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 |
C |
-0.597 |
|
|
|
2 |
H |
0.191 |
|
|
|
3 |
H |
0.192 |
|
|
|
4 |
H |
0.191 |
|
|
|
5 |
C |
-0.153 |
|
|
|
6 |
H |
0.184 |
|
|
|
7 |
H |
0.184 |
|
|
|
8 |
N |
-0.616 |
|
|
|
9 |
H |
0.391 |
|
|
|
10 |
N |
-0.840 |
|
|
|
11 |
H |
0.397 |
|
|
|
12 |
H |
0.381 |
|
|
|
13 |
C |
0.600 |
|
|
|
14 |
O |
-0.505 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.244 |
3.775 |
-0.002 |
5.680 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.059 |
-9.138 |
0.010 |
y |
-9.138 |
-35.368 |
-0.007 |
z |
0.010 |
-0.007 |
-38.987 |
|
Traceless |
| x | y | z |
x |
-3.881 |
-9.138 |
0.010 |
y |
-9.138 |
4.655 |
-0.007 |
z |
0.010 |
-0.007 |
-0.774 |
|
Polar |
3z2-r2 | -1.548 |
x2-y2 | -5.691 |
xy | -9.138 |
xz | 0.010 |
yz | -0.007 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.828 |
0.398 |
-0.001 |
y |
0.398 |
6.716 |
-0.000 |
z |
-0.001 |
-0.000 |
4.586 |
<r2> (average value of r
2) Å
2
<r2> |
205.118 |
(<r2>)1/2 |
14.322 |