Vibrational Frequencies calculated at HF/6-31G
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 |
4019 |
3629 |
19.18 |
|
|
|
2 |
A |
3289 |
2970 |
39.74 |
|
|
|
3 |
A |
3278 |
2959 |
68.19 |
|
|
|
4 |
A |
3269 |
2951 |
4.49 |
|
|
|
5 |
A |
3250 |
2935 |
43.63 |
|
|
|
6 |
A |
3201 |
2890 |
14.70 |
|
|
|
7 |
A |
3186 |
2877 |
33.49 |
|
|
|
8 |
A |
3171 |
2863 |
56.37 |
|
|
|
9 |
A |
1664 |
1503 |
9.29 |
|
|
|
10 |
A |
1653 |
1492 |
4.57 |
|
|
|
11 |
A |
1645 |
1486 |
0.45 |
|
|
|
12 |
A |
1639 |
1480 |
1.14 |
|
|
|
13 |
A |
1587 |
1433 |
10.03 |
|
|
|
14 |
A |
1570 |
1417 |
17.06 |
|
|
|
15 |
A |
1553 |
1402 |
9.91 |
|
|
|
16 |
A |
1520 |
1372 |
18.24 |
|
|
|
17 |
A |
1382 |
1247 |
47.91 |
|
|
|
18 |
A |
1313 |
1186 |
51.01 |
|
|
|
19 |
A |
1272 |
1148 |
22.02 |
|
|
|
20 |
A |
1179 |
1064 |
43.85 |
|
|
|
21 |
A |
1056 |
954 |
0.40 |
|
|
|
22 |
A |
1045 |
943 |
56.69 |
|
|
|
23 |
A |
1041 |
940 |
1.27 |
|
|
|
24 |
A |
879 |
794 |
6.71 |
|
|
|
25 |
A |
520 |
469 |
11.74 |
|
|
|
26 |
A |
440 |
397 |
12.34 |
|
|
|
27 |
A |
393 |
355 |
2.30 |
|
|
|
28 |
A |
316 |
285 |
194.45 |
|
|
|
29 |
A |
277 |
250 |
3.05 |
|
|
|
30 |
A |
232 |
210 |
6.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25418.3 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 22950.2 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.144 |
0.697 |
|
|
2 |
C |
-0.458 |
-0.366 |
|
|
3 |
C |
-0.429 |
-0.338 |
|
|
4 |
O |
-0.754 |
-0.886 |
|
|
5 |
H |
0.148 |
-0.078 |
|
|
6 |
H |
0.144 |
0.071 |
|
|
7 |
H |
0.172 |
0.101 |
|
|
8 |
H |
0.153 |
0.069 |
|
|
9 |
H |
0.174 |
0.098 |
|
|
10 |
H |
0.142 |
0.051 |
|
|
11 |
H |
0.168 |
0.102 |
|
|
12 |
H |
0.397 |
0.478 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.419 |
-0.963 |
1.192 |
2.089 |
CHELPG |
-1.411 |
-0.962 |
1.170 |
2.070 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.489 |
-3.188 |
-0.193 |
y |
-3.188 |
-27.074 |
1.615 |
z |
-0.193 |
1.615 |
-26.864 |
|
Traceless |
| x | y | z |
x |
1.480 |
-3.188 |
-0.193 |
y |
-3.188 |
-0.897 |
1.615 |
z |
-0.193 |
1.615 |
-0.582 |
|
Polar |
3z2-r2 | -1.164 |
x2-y2 | 1.585 |
xy | -3.188 |
xz | -0.193 |
yz | 1.615 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.160 |
0.216 |
0.000 |
y |
0.216 |
5.032 |
0.000 |
z |
0.000 |
0.000 |
4.991 |
<r2> (average value of r
2) Å
2
<r2> |
89.315 |
(<r2>)1/2 |
9.451 |