Vibrational Frequencies calculated at HF/daug-cc-pVTZ
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 |
3953 |
3576 |
0.00 |
|
|
|
2 |
Ag |
3815 |
3451 |
0.00 |
|
|
|
3 |
Ag |
1961 |
1774 |
0.00 |
|
|
|
4 |
Ag |
1763 |
1595 |
0.00 |
|
|
|
5 |
Ag |
1551 |
1403 |
0.00 |
|
|
|
6 |
Ag |
1210 |
1095 |
0.00 |
|
|
|
7 |
Ag |
836 |
756 |
0.00 |
|
|
|
8 |
Ag |
575 |
520 |
0.00 |
|
|
|
9 |
Ag |
436 |
394 |
0.00 |
|
|
|
10 |
Au |
706 |
639 |
14.93 |
|
|
|
11 |
Au |
526 |
476 |
172.12 |
|
|
|
12 |
Au |
379 |
343 |
326.86 |
|
|
|
13 |
Au |
85 |
77 |
7.36 |
|
|
|
14 |
Bg |
938 |
849 |
0.00 |
|
|
|
15 |
Bg |
672 |
608 |
0.00 |
|
|
|
16 |
Bg |
390 |
352 |
0.00 |
|
|
|
17 |
Bu |
3954 |
3577 |
206.21 |
|
|
|
18 |
Bu |
3815 |
3451 |
158.91 |
|
|
|
19 |
Bu |
1919 |
1736 |
989.30 |
|
|
|
20 |
Bu |
1749 |
1582 |
308.75 |
|
|
|
21 |
Bu |
1406 |
1271 |
276.92 |
|
|
|
22 |
Bu |
1189 |
1076 |
1.37 |
|
|
|
23 |
Bu |
637 |
576 |
43.26 |
|
|
|
24 |
Bu |
300 |
272 |
39.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17381.9 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 15723.7 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.422 |
|
|
|
2 |
C |
1.422 |
|
|
|
3 |
O |
-1.033 |
|
|
|
4 |
O |
-1.033 |
|
|
|
5 |
N |
-0.747 |
|
|
|
6 |
N |
-0.747 |
|
|
|
7 |
H |
-0.036 |
|
|
|
8 |
H |
0.394 |
|
|
|
9 |
H |
-0.036 |
|
|
|
10 |
H |
0.394 |
|
|
|
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 |
-33.190 |
12.124 |
0.000 |
y |
12.124 |
-31.596 |
0.000 |
z |
0.000 |
0.000 |
-35.498 |
|
Traceless |
| x | y | z |
x |
0.357 |
12.124 |
0.000 |
y |
12.124 |
2.748 |
0.000 |
z |
0.000 |
0.000 |
-3.105 |
|
Polar |
3z2-r2 | -6.210 |
x2-y2 | -1.594 |
xy | 12.124 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.954 |
0.218 |
0.000 |
y |
0.218 |
6.873 |
0.000 |
z |
0.000 |
0.000 |
4.499 |
<r2> (average value of r
2) Å
2
<r2> |
142.818 |
(<r2>)1/2 |
11.951 |