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 |
Ag |
3270 |
2977 |
0.00 |
|
|
|
2 |
Ag |
3176 |
2892 |
0.00 |
|
|
|
3 |
Ag |
1933 |
1761 |
0.00 |
|
|
|
4 |
Ag |
1576 |
1435 |
0.00 |
|
|
|
5 |
Ag |
1534 |
1397 |
0.00 |
|
|
|
6 |
Ag |
1334 |
1215 |
0.00 |
|
|
|
7 |
Ag |
1022 |
931 |
0.00 |
|
|
|
8 |
Ag |
640 |
582 |
0.00 |
|
|
|
9 |
Au |
3252 |
2962 |
47.16 |
|
|
|
10 |
Au |
1575 |
1434 |
15.35 |
|
|
|
11 |
Au |
1236 |
1126 |
3.25 |
|
|
|
12 |
Au |
315 |
287 |
7.08 |
|
|
|
13 |
Au |
158 |
144 |
1.08 |
|
|
|
14 |
Bg |
3253 |
2962 |
0.00 |
|
|
|
15 |
Bg |
1574 |
1434 |
0.00 |
|
|
|
16 |
Bg |
1134 |
1033 |
0.00 |
|
|
|
17 |
Bg |
220 |
201 |
0.00 |
|
|
|
18 |
Bu |
3269 |
2977 |
47.76 |
|
|
|
19 |
Bu |
3174 |
2891 |
76.62 |
|
|
|
20 |
Bu |
1580 |
1439 |
28.01 |
|
|
|
21 |
Bu |
1530 |
1394 |
4.46 |
|
|
|
22 |
Bu |
1234 |
1123 |
3.03 |
|
|
|
23 |
Bu |
1138 |
1036 |
9.08 |
|
|
|
24 |
Bu |
376 |
343 |
16.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19751.7 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 17985.9 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 |
N |
-0.525 |
|
|
|
2 |
N |
-0.525 |
|
|
|
3 |
C |
0.797 |
|
|
|
4 |
C |
0.797 |
|
|
|
5 |
H |
-0.112 |
|
|
|
6 |
H |
-0.112 |
|
|
|
7 |
H |
-0.080 |
|
|
|
8 |
H |
-0.080 |
|
|
|
9 |
H |
-0.080 |
|
|
|
10 |
H |
-0.080 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.017 |
-1.555 |
0.000 |
y |
-1.555 |
-20.682 |
0.000 |
z |
0.000 |
0.000 |
-24.925 |
|
Traceless |
| x | y | z |
x |
-5.213 |
-1.555 |
0.000 |
y |
-1.555 |
5.789 |
0.000 |
z |
0.000 |
0.000 |
-0.576 |
|
Polar |
3z2-r2 | -1.151 |
x2-y2 | -7.335 |
xy | -1.555 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.587 |
-0.036 |
0.000 |
y |
-0.036 |
8.620 |
0.000 |
z |
0.000 |
0.000 |
4.959 |
<r2> (average value of r
2) Å
2
<r2> |
92.761 |
(<r2>)1/2 |
9.631 |