Vibrational Frequencies calculated at HF/aug-cc-pVDZ
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 |
3971 |
3616 |
97.49 |
|
|
|
2 |
A |
3860 |
3515 |
59.07 |
|
|
|
3 |
A |
3820 |
3479 |
94.92 |
|
|
|
4 |
A |
3812 |
3471 |
14.29 |
|
|
|
5 |
A |
3719 |
3386 |
1.66 |
|
|
|
6 |
A |
1819 |
1657 |
65.49 |
|
|
|
7 |
A |
1758 |
1601 |
242.18 |
|
|
|
8 |
A |
1684 |
1533 |
194.30 |
|
|
|
9 |
A |
1565 |
1425 |
67.74 |
|
|
|
10 |
A |
1421 |
1294 |
1.96 |
|
|
|
11 |
A |
1394 |
1269 |
264.30 |
|
|
|
12 |
A |
1286 |
1171 |
19.21 |
|
|
|
13 |
A |
1104 |
1005 |
67.35 |
|
|
|
14 |
A |
1013 |
922 |
120.16 |
|
|
|
15 |
A |
870 |
792 |
58.99 |
|
|
|
16 |
A |
733 |
668 |
0.13 |
|
|
|
17 |
A |
660 |
601 |
1.49 |
|
|
|
18 |
A |
548 |
499 |
35.32 |
|
|
|
19 |
A |
542 |
493 |
3.77 |
|
|
|
20 |
A |
421 |
383 |
2.03 |
|
|
|
21 |
A |
417 |
380 |
266.71 |
|
|
|
22 |
A |
321 |
292 |
11.43 |
|
|
|
23 |
A |
288 |
262 |
11.29 |
|
|
|
24 |
A |
82 |
75 |
14.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18553.1 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 16894.5 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
-0.042 |
|
|
|
2 |
N |
-0.173 |
|
|
|
3 |
S |
-0.075 |
|
|
|
4 |
C |
0.646 |
|
|
|
5 |
H |
-0.015 |
|
|
|
6 |
H |
-0.009 |
|
|
|
7 |
N |
-0.210 |
|
|
|
8 |
H |
0.100 |
|
|
|
9 |
H |
0.100 |
|
|
|
10 |
N |
-0.321 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
6.412 |
0.695 |
-0.004 |
6.449 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.046 |
-5.170 |
-0.003 |
y |
-5.170 |
-31.721 |
-0.012 |
z |
-0.003 |
-0.012 |
-39.673 |
|
Traceless |
| x | y | z |
x |
-2.349 |
-5.170 |
-0.003 |
y |
-5.170 |
7.138 |
-0.012 |
z |
-0.003 |
-0.012 |
-4.789 |
|
Polar |
3z2-r2 | -9.578 |
x2-y2 | -6.325 |
xy | -5.170 |
xz | -0.003 |
yz | -0.012 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
161.113 |
(<r2>)1/2 |
12.693 |