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' |
3892 |
3502 |
127.17 |
|
|
|
2 |
A' |
3457 |
3111 |
18.53 |
|
|
|
3 |
A' |
3431 |
3087 |
1.32 |
|
|
|
4 |
A' |
3290 |
2961 |
85.21 |
|
|
|
5 |
A' |
1825 |
1642 |
230.01 |
|
|
|
6 |
A' |
1726 |
1553 |
526.33 |
|
|
|
7 |
A' |
1580 |
1422 |
26.57 |
|
|
|
8 |
A' |
1515 |
1364 |
31.07 |
|
|
|
9 |
A' |
1481 |
1333 |
76.32 |
|
|
|
10 |
A' |
1356 |
1220 |
210.51 |
|
|
|
11 |
A' |
1188 |
1069 |
70.61 |
|
|
|
12 |
A' |
1028 |
925 |
99.80 |
|
|
|
13 |
A' |
947 |
852 |
22.93 |
|
|
|
14 |
A' |
517 |
465 |
31.95 |
|
|
|
15 |
A' |
263 |
236 |
5.54 |
|
|
|
16 |
A" |
1149 |
1034 |
6.08 |
|
|
|
17 |
A" |
1139 |
1025 |
10.13 |
|
|
|
18 |
A" |
867 |
780 |
70.17 |
|
|
|
19 |
A" |
820 |
738 |
277.99 |
|
|
|
20 |
A" |
457 |
411 |
4.21 |
|
|
|
21 |
A" |
254 |
229 |
8.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16089.1 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 14478.6 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 |
-0.356 |
|
|
|
2 |
C |
0.152 |
|
|
|
3 |
C |
0.140 |
|
|
|
4 |
O |
-0.454 |
|
|
|
5 |
O |
-0.591 |
|
|
|
6 |
H |
0.480 |
|
|
|
7 |
H |
0.219 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
H |
0.233 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.357 |
3.494 |
0.000 |
3.512 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.762 |
1.150 |
0.000 |
y |
1.150 |
-28.946 |
0.000 |
z |
0.000 |
0.000 |
-30.973 |
|
Traceless |
| x | y | z |
x |
-0.803 |
1.150 |
0.000 |
y |
1.150 |
1.922 |
0.000 |
z |
0.000 |
0.000 |
-1.119 |
|
Polar |
3z2-r2 | -2.239 |
x2-y2 | -1.817 |
xy | 1.150 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.072 |
0.343 |
0.000 |
y |
0.343 |
5.674 |
0.000 |
z |
0.000 |
0.000 |
2.254 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |