Vibrational Frequencies calculated at HF/CEP-121G
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 |
3272 |
2986 |
68.96 |
|
|
|
2 |
A |
3261 |
2976 |
55.54 |
|
|
|
3 |
A |
3255 |
2970 |
37.25 |
|
|
|
4 |
A |
3246 |
2962 |
18.61 |
|
|
|
5 |
A |
3223 |
2941 |
6.82 |
|
|
|
6 |
A |
3164 |
2887 |
22.61 |
|
|
|
7 |
A |
3155 |
2879 |
23.66 |
|
|
|
8 |
A |
1810 |
1652 |
225.27 |
|
|
|
9 |
A |
1644 |
1500 |
9.36 |
|
|
|
10 |
A |
1632 |
1489 |
6.23 |
|
|
|
11 |
A |
1625 |
1483 |
1.17 |
|
|
|
12 |
A |
1619 |
1477 |
1.81 |
|
|
|
13 |
A |
1569 |
1432 |
18.54 |
|
|
|
14 |
A |
1554 |
1418 |
16.98 |
|
|
|
15 |
A |
1504 |
1373 |
23.02 |
|
|
|
16 |
A |
1495 |
1364 |
37.85 |
|
|
|
17 |
A |
1322 |
1206 |
20.60 |
|
|
|
18 |
A |
1277 |
1166 |
22.76 |
|
|
|
19 |
A |
1251 |
1142 |
24.76 |
|
|
|
20 |
A |
1088 |
993 |
507.86 |
|
|
|
21 |
A |
1047 |
955 |
27.61 |
|
|
|
22 |
A |
1038 |
947 |
58.68 |
|
|
|
23 |
A |
1035 |
945 |
1.91 |
|
|
|
24 |
A |
935 |
853 |
0.33 |
|
|
|
25 |
A |
651 |
594 |
13.78 |
|
|
|
26 |
A |
507 |
462 |
3.33 |
|
|
|
27 |
A |
459 |
419 |
6.73 |
|
|
|
28 |
A |
348 |
318 |
0.59 |
|
|
|
29 |
A |
279 |
254 |
0.60 |
|
|
|
30 |
A |
224 |
204 |
0.42 |
|
|
|
31 |
A |
212 |
194 |
0.09 |
|
|
|
32 |
A |
149 |
136 |
1.00 |
|
|
|
33 |
A |
68 |
62 |
1.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24458.8 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 22318.7 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.140 |
|
|
|
2 |
C |
0.186 |
|
|
|
3 |
H |
0.152 |
|
|
|
4 |
H |
0.162 |
|
|
|
5 |
H |
0.169 |
|
|
|
6 |
C |
-0.484 |
|
|
|
7 |
H |
0.147 |
|
|
|
8 |
H |
0.169 |
|
|
|
9 |
H |
0.164 |
|
|
|
10 |
C |
-0.454 |
|
|
|
11 |
O |
-0.386 |
|
|
|
12 |
O |
-0.193 |
|
|
|
13 |
N |
0.229 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.801 |
0.726 |
-1.200 |
4.051 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.691 |
-0.670 |
0.615 |
y |
-0.670 |
-35.824 |
1.435 |
z |
0.615 |
1.435 |
-36.937 |
|
Traceless |
| x | y | z |
x |
-5.310 |
-0.670 |
0.615 |
y |
-0.670 |
3.490 |
1.435 |
z |
0.615 |
1.435 |
1.820 |
|
Polar |
3z2-r2 | 3.641 |
x2-y2 | -5.867 |
xy | -0.670 |
xz | 0.615 |
yz | 1.435 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.427 |
0.061 |
-0.330 |
y |
0.061 |
6.025 |
-0.117 |
z |
-0.330 |
-0.117 |
5.717 |
<r2> (average value of r
2) Å
2
<r2> |
156.299 |
(<r2>)1/2 |
12.502 |