Vibrational Frequencies calculated at B1B95/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 |
3228 |
3228 |
8.45 |
316.85 |
0.03 |
0.06 |
2 |
A1 |
3128 |
3128 |
27.17 |
167.77 |
0.11 |
0.20 |
3 |
A1 |
1651 |
1651 |
0.16 |
68.91 |
0.01 |
0.02 |
4 |
A1 |
1195 |
1195 |
4.84 |
29.05 |
0.10 |
0.18 |
5 |
A1 |
1043 |
1043 |
1.56 |
8.72 |
0.46 |
0.63 |
6 |
A1 |
970 |
970 |
5.76 |
12.72 |
0.25 |
0.41 |
7 |
A1 |
889 |
889 |
0.34 |
4.10 |
0.39 |
0.56 |
8 |
A1 |
829 |
829 |
78.87 |
3.74 |
0.03 |
0.06 |
9 |
A1 |
388 |
388 |
4.55 |
4.33 |
0.53 |
0.69 |
10 |
A2 |
3194 |
3194 |
0.00 |
171.90 |
0.75 |
0.86 |
11 |
A2 |
1303 |
1303 |
0.00 |
6.49 |
0.75 |
0.86 |
12 |
A2 |
1200 |
1200 |
0.00 |
9.61 |
0.75 |
0.86 |
13 |
A2 |
977 |
977 |
0.00 |
0.17 |
0.75 |
0.86 |
14 |
A2 |
952 |
952 |
0.00 |
1.52 |
0.75 |
0.86 |
15 |
A2 |
788 |
788 |
0.00 |
1.75 |
0.75 |
0.86 |
16 |
A2 |
336 |
336 |
0.00 |
0.84 |
0.75 |
0.86 |
17 |
B1 |
3226 |
3226 |
37.88 |
66.45 |
0.75 |
0.86 |
18 |
B1 |
1623 |
1623 |
14.74 |
0.10 |
0.75 |
0.86 |
19 |
B1 |
1209 |
1209 |
1.67 |
1.27 |
0.75 |
0.86 |
20 |
B1 |
1110 |
1110 |
0.17 |
0.01 |
0.75 |
0.86 |
21 |
B1 |
1016 |
1016 |
0.03 |
6.21 |
0.75 |
0.86 |
22 |
B1 |
733 |
733 |
46.48 |
0.99 |
0.75 |
0.86 |
23 |
B2 |
3196 |
3196 |
27.17 |
45.11 |
0.75 |
0.86 |
24 |
B2 |
3121 |
3121 |
14.65 |
122.94 |
0.75 |
0.86 |
25 |
B2 |
1309 |
1309 |
38.66 |
0.00 |
0.75 |
0.86 |
26 |
B2 |
1167 |
1167 |
6.31 |
0.17 |
0.75 |
0.86 |
27 |
B2 |
985 |
985 |
1.86 |
1.42 |
0.75 |
0.86 |
28 |
B2 |
932 |
932 |
8.84 |
0.15 |
0.75 |
0.86 |
29 |
B2 |
848 |
848 |
11.53 |
0.35 |
0.75 |
0.86 |
30 |
B2 |
490 |
490 |
4.95 |
2.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 21516.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21516.9 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 B1B95/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.355 |
|
|
|
2 |
C |
-0.355 |
|
|
|
3 |
H |
0.581 |
|
|
|
4 |
H |
0.581 |
|
|
|
5 |
C |
-1.071 |
|
|
|
6 |
C |
-1.071 |
|
|
|
7 |
C |
-1.071 |
|
|
|
8 |
C |
-1.071 |
|
|
|
9 |
H |
0.958 |
|
|
|
10 |
H |
0.958 |
|
|
|
11 |
H |
0.958 |
|
|
|
12 |
H |
0.958 |
|
|
|
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 |
-0.035 |
0.035 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.759 |
0.000 |
0.000 |
y |
0.000 |
-32.739 |
0.000 |
z |
0.000 |
0.000 |
-36.100 |
|
Traceless |
| x | y | z |
x |
-1.339 |
0.000 |
0.000 |
y |
0.000 |
3.190 |
0.000 |
z |
0.000 |
0.000 |
-1.851 |
|
Polar |
3z2-r2 | -3.702 |
x2-y2 | -3.020 |
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 |
10.300 |
0.000 |
0.000 |
y |
0.000 |
10.180 |
0.000 |
z |
0.000 |
0.000 |
7.760 |
<r2> (average value of r
2) Å
2
<r2> |
117.290 |
(<r2>)1/2 |
10.830 |