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' |
4083 |
3674 |
77.20 |
|
|
|
2 |
A' |
3430 |
3087 |
7.70 |
|
|
|
3 |
A' |
3417 |
3075 |
34.57 |
|
|
|
4 |
A' |
3400 |
3060 |
37.23 |
|
|
|
5 |
A' |
3387 |
3048 |
1.17 |
|
|
|
6 |
A' |
3371 |
3034 |
15.34 |
|
|
|
7 |
A' |
1802 |
1621 |
51.76 |
|
|
|
8 |
A' |
1784 |
1606 |
40.22 |
|
|
|
9 |
A' |
1659 |
1493 |
59.86 |
|
|
|
10 |
A' |
1621 |
1459 |
20.09 |
|
|
|
11 |
A' |
1497 |
1347 |
18.64 |
|
|
|
12 |
A' |
1389 |
1250 |
8.44 |
|
|
|
13 |
A' |
1368 |
1231 |
73.05 |
|
|
|
14 |
A' |
1306 |
1175 |
19.11 |
|
|
|
15 |
A' |
1288 |
1159 |
51.59 |
|
|
|
16 |
A' |
1245 |
1120 |
136.23 |
|
|
|
17 |
A' |
1177 |
1059 |
29.29 |
|
|
|
18 |
A' |
1124 |
1011 |
7.16 |
|
|
|
19 |
A' |
1090 |
981 |
6.76 |
|
|
|
20 |
A' |
877 |
789 |
27.42 |
|
|
|
21 |
A' |
688 |
619 |
0.45 |
|
|
|
22 |
A' |
575 |
517 |
2.95 |
|
|
|
23 |
A' |
425 |
383 |
15.69 |
|
|
|
24 |
A" |
1147 |
1032 |
1.61 |
|
|
|
25 |
A" |
1122 |
1010 |
0.02 |
|
|
|
26 |
A" |
1038 |
934 |
14.36 |
|
|
|
27 |
A" |
958 |
862 |
0.01 |
|
|
|
28 |
A" |
873 |
786 |
126.14 |
|
|
|
29 |
A" |
783 |
705 |
38.27 |
|
|
|
30 |
A" |
569 |
512 |
18.25 |
|
|
|
31 |
A" |
467 |
420 |
0.43 |
|
|
|
32 |
A" |
294 |
265 |
192.34 |
|
|
|
33 |
A" |
256 |
230 |
13.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24755.2 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 22277.2 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 |
0.398 |
|
|
|
2 |
C |
-0.370 |
|
|
|
3 |
C |
-0.164 |
|
|
|
4 |
C |
-0.251 |
|
|
|
5 |
C |
-0.161 |
|
|
|
6 |
C |
-0.319 |
|
|
|
7 |
O |
-0.629 |
|
|
|
8 |
H |
0.402 |
|
|
|
9 |
H |
0.209 |
|
|
|
10 |
H |
0.210 |
|
|
|
11 |
H |
0.217 |
|
|
|
12 |
H |
0.213 |
|
|
|
13 |
H |
0.244 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.716 |
-0.614 |
0.000 |
1.822 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.440 |
-5.578 |
0.000 |
y |
-5.578 |
-38.844 |
0.000 |
z |
0.000 |
0.000 |
-46.647 |
|
Traceless |
| x | y | z |
x |
7.305 |
-5.578 |
0.000 |
y |
-5.578 |
2.200 |
0.000 |
z |
0.000 |
0.000 |
-9.505 |
|
Polar |
3z2-r2 | -19.010 |
x2-y2 | 3.404 |
xy | -5.578 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.348 |
-0.243 |
0.000 |
y |
-0.243 |
11.161 |
0.000 |
z |
0.000 |
0.000 |
3.871 |
<r2> (average value of r
2) Å
2
<r2> |
187.490 |
(<r2>)1/2 |
13.693 |