Vibrational Frequencies calculated at HF/LANL2DZ
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 |
3526 |
3173 |
0.70 |
|
|
|
2 |
A |
3494 |
3144 |
0.39 |
|
|
|
3 |
A |
3334 |
3000 |
15.08 |
|
|
|
4 |
A |
3295 |
2965 |
28.69 |
|
|
|
5 |
A |
3219 |
2896 |
27.72 |
|
|
|
6 |
A |
1771 |
1594 |
38.43 |
|
|
|
7 |
A |
1639 |
1475 |
18.28 |
|
|
|
8 |
A |
1636 |
1473 |
14.75 |
|
|
|
9 |
A |
1607 |
1446 |
7.77 |
|
|
|
10 |
A |
1581 |
1423 |
30.58 |
|
|
|
11 |
A |
1548 |
1393 |
38.78 |
|
|
|
12 |
A |
1399 |
1259 |
1.23 |
|
|
|
13 |
A |
1242 |
1117 |
16.00 |
|
|
|
14 |
A |
1196 |
1077 |
5.14 |
|
|
|
15 |
A |
1155 |
1039 |
21.06 |
|
|
|
16 |
A |
1139 |
1025 |
0.86 |
|
|
|
17 |
A |
1061 |
954 |
6.46 |
|
|
|
18 |
A |
1056 |
950 |
0.00 |
|
|
|
19 |
A |
990 |
891 |
3.48 |
|
|
|
20 |
A |
974 |
877 |
55.52 |
|
|
|
21 |
A |
909 |
818 |
75.31 |
|
|
|
22 |
A |
733 |
660 |
0.16 |
|
|
|
23 |
A |
702 |
632 |
11.30 |
|
|
|
24 |
A |
627 |
564 |
10.59 |
|
|
|
25 |
A |
360 |
324 |
8.67 |
|
|
|
26 |
A |
299 |
269 |
5.58 |
|
|
|
27 |
A |
131 |
118 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20310.9 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 18277.8 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.598 |
|
|
|
2 |
H |
0.197 |
|
|
|
3 |
H |
0.223 |
|
|
|
4 |
H |
0.197 |
|
|
|
5 |
C |
0.029 |
|
|
|
6 |
O |
-0.361 |
|
|
|
7 |
N |
-0.065 |
|
|
|
8 |
C |
0.270 |
|
|
|
9 |
C |
-0.393 |
|
|
|
10 |
H |
0.245 |
|
|
|
11 |
H |
0.254 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.067 |
3.986 |
0.000 |
4.126 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.145 |
-3.325 |
0.000 |
y |
-3.325 |
-38.549 |
0.000 |
z |
0.000 |
0.000 |
-37.183 |
|
Traceless |
| x | y | z |
x |
7.721 |
-3.325 |
0.000 |
y |
-3.325 |
-4.885 |
0.000 |
z |
0.000 |
0.000 |
-2.836 |
|
Polar |
3z2-r2 | -5.672 |
x2-y2 | 8.404 |
xy | -3.325 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.480 |
0.188 |
0.000 |
y |
0.188 |
6.891 |
0.000 |
z |
0.000 |
0.000 |
3.903 |
<r2> (average value of r
2) Å
2
<r2> |
138.292 |
(<r2>)1/2 |
11.760 |