Vibrational Frequencies calculated at HF/daug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3372 |
3050 |
22.36 |
|
|
|
2 |
A1 |
3293 |
2979 |
33.31 |
|
|
|
3 |
A1 |
3287 |
2973 |
1.36 |
|
|
|
4 |
A1 |
3276 |
2964 |
5.70 |
|
|
|
5 |
A1 |
1649 |
1492 |
3.86 |
|
|
|
6 |
A1 |
1539 |
1392 |
0.03 |
|
|
|
7 |
A1 |
1343 |
1215 |
0.59 |
|
|
|
8 |
A1 |
1298 |
1174 |
0.75 |
|
|
|
9 |
A1 |
971 |
878 |
0.11 |
|
|
|
10 |
A1 |
510 |
461 |
0.02 |
|
|
|
11 |
A1 |
217 |
196 |
0.12 |
|
|
|
12 |
A2 |
1004 |
908 |
0.00 |
|
|
|
13 |
A2 |
865 |
783 |
0.00 |
|
|
|
14 |
A2 |
594 |
537 |
0.00 |
|
|
|
15 |
A2 |
259 |
235 |
0.00 |
|
|
|
16 |
B1 |
1049 |
949 |
59.01 |
|
|
|
17 |
B1 |
888 |
803 |
43.27 |
|
|
|
18 |
B1 |
855 |
773 |
45.64 |
|
|
|
19 |
B1 |
635 |
575 |
10.46 |
|
|
|
20 |
B1 |
164 |
149 |
1.58 |
|
|
|
21 |
B2 |
3372 |
3050 |
7.40 |
|
|
|
22 |
B2 |
3283 |
2970 |
7.61 |
|
|
|
23 |
B2 |
3277 |
2964 |
10.01 |
|
|
|
24 |
B2 |
1621 |
1467 |
1.08 |
|
|
|
25 |
B2 |
1599 |
1447 |
5.55 |
|
|
|
26 |
B2 |
1402 |
1268 |
0.06 |
|
|
|
27 |
B2 |
1282 |
1159 |
0.61 |
|
|
|
28 |
B2 |
1204 |
1089 |
0.51 |
|
|
|
29 |
B2 |
1073 |
971 |
0.55 |
|
|
|
30 |
B2 |
481 |
435 |
1.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22830.7 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 20652.7 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.599 |
|
|
|
2 |
H |
0.257 |
|
|
|
3 |
C |
0.053 |
|
|
|
4 |
C |
0.053 |
|
|
|
5 |
C |
-1.939 |
|
|
|
6 |
C |
-1.939 |
|
|
|
7 |
H |
0.372 |
|
|
|
8 |
H |
0.372 |
|
|
|
9 |
H |
0.700 |
|
|
|
10 |
H |
0.386 |
|
|
|
11 |
H |
0.700 |
|
|
|
12 |
H |
0.386 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.025 |
0.025 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.828 |
0.000 |
0.000 |
y |
0.000 |
-29.253 |
0.000 |
z |
0.000 |
0.000 |
-28.451 |
|
Traceless |
| x | y | z |
x |
-6.976 |
0.000 |
0.000 |
y |
0.000 |
2.886 |
0.000 |
z |
0.000 |
0.000 |
4.090 |
|
Polar |
3z2-r2 | 8.179 |
x2-y2 | -6.574 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.264 |
0.000 |
0.000 |
y |
0.000 |
14.592 |
0.000 |
z |
0.000 |
0.000 |
7.852 |
<r2> (average value of r
2) Å
2
<r2> |
161.946 |
(<r2>)1/2 |
12.726 |