Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3341 |
3035 |
15.68 |
|
|
|
2 |
A1 |
3321 |
3018 |
13.75 |
|
|
|
3 |
A1 |
3305 |
3003 |
4.38 |
|
|
|
4 |
A1 |
3282 |
2982 |
10.34 |
|
|
|
5 |
A1 |
1636 |
1487 |
0.29 |
|
|
|
6 |
A1 |
1612 |
1465 |
4.00 |
|
|
|
7 |
A1 |
1594 |
1449 |
3.10 |
|
|
|
8 |
A1 |
1328 |
1206 |
0.60 |
|
|
|
9 |
A1 |
1235 |
1123 |
0.06 |
|
|
|
10 |
A1 |
1060 |
963 |
0.62 |
|
|
|
11 |
A1 |
1015 |
922 |
0.00 |
|
|
|
12 |
A1 |
843 |
766 |
0.01 |
|
|
|
13 |
A1 |
552 |
502 |
0.21 |
|
|
|
14 |
A2 |
1008 |
916 |
0.00 |
|
|
|
15 |
A2 |
852 |
774 |
0.00 |
|
|
|
16 |
A2 |
545 |
496 |
0.00 |
|
|
|
17 |
A2 |
396 |
360 |
0.00 |
|
|
|
18 |
B1 |
1015 |
922 |
0.08 |
|
|
|
19 |
B1 |
922 |
837 |
4.94 |
|
|
|
20 |
B1 |
784 |
712 |
82.16 |
|
|
|
21 |
B1 |
736 |
668 |
0.61 |
|
|
|
22 |
B1 |
677 |
615 |
39.72 |
|
|
|
23 |
B1 |
488 |
443 |
14.68 |
|
|
|
24 |
B1 |
205 |
186 |
1.43 |
|
|
|
25 |
B2 |
3376 |
3068 |
11.18 |
|
|
|
26 |
B2 |
3329 |
3025 |
43.46 |
|
|
|
27 |
B2 |
3310 |
3007 |
0.43 |
|
|
|
28 |
B2 |
1633 |
1483 |
1.67 |
|
|
|
29 |
B2 |
1550 |
1409 |
2.91 |
|
|
|
30 |
B2 |
1443 |
1311 |
0.60 |
|
|
|
31 |
B2 |
1389 |
1262 |
0.00 |
|
|
|
32 |
B2 |
1225 |
1113 |
0.00 |
|
|
|
33 |
B2 |
1156 |
1051 |
0.66 |
|
|
|
34 |
B2 |
1027 |
933 |
1.08 |
|
|
|
35 |
B2 |
648 |
589 |
0.01 |
|
|
|
36 |
B2 |
384 |
349 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26110.9 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 23724.4 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.632 |
|
|
|
2 |
C |
-0.288 |
|
|
|
3 |
C |
-0.236 |
|
|
|
4 |
C |
-0.051 |
|
|
|
5 |
C |
-0.236 |
|
|
|
6 |
C |
-0.288 |
|
|
|
7 |
C |
-0.336 |
|
|
|
8 |
H |
0.102 |
|
|
|
9 |
H |
0.116 |
|
|
|
10 |
H |
0.117 |
|
|
|
11 |
H |
0.116 |
|
|
|
12 |
H |
0.102 |
|
|
|
13 |
H |
0.126 |
|
|
|
14 |
H |
0.126 |
|
|
|
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 |
-0.044 |
0.044 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.110 |
0.000 |
0.000 |
y |
0.000 |
-37.566 |
0.000 |
z |
0.000 |
0.000 |
-37.864 |
|
Traceless |
| x | y | z |
x |
-9.395 |
0.000 |
0.000 |
y |
0.000 |
4.922 |
0.000 |
z |
0.000 |
0.000 |
4.473 |
|
Polar |
3z2-r2 | 8.947 |
x2-y2 | -9.544 |
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 |
7.334 |
0.000 |
0.000 |
y |
0.000 |
11.541 |
0.000 |
z |
0.000 |
0.000 |
14.777 |
<r2> (average value of r
2) Å
2
<r2> |
190.242 |
(<r2>)1/2 |
13.793 |