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 |
3343 |
3025 |
16.74 |
|
|
|
2 |
A1 |
3324 |
3007 |
12.28 |
|
|
|
3 |
A1 |
3309 |
2994 |
5.54 |
|
|
|
4 |
A1 |
3284 |
2971 |
10.43 |
|
|
|
5 |
A1 |
1639 |
1482 |
0.35 |
|
|
|
6 |
A1 |
1613 |
1459 |
4.13 |
|
|
|
7 |
A1 |
1596 |
1444 |
2.79 |
|
|
|
8 |
A1 |
1334 |
1207 |
0.57 |
|
|
|
9 |
A1 |
1236 |
1118 |
0.06 |
|
|
|
10 |
A1 |
1070 |
968 |
0.56 |
|
|
|
11 |
A1 |
1029 |
931 |
0.06 |
|
|
|
12 |
A1 |
848 |
767 |
0.02 |
|
|
|
13 |
A1 |
554 |
501 |
0.20 |
|
|
|
14 |
A2 |
1009 |
913 |
0.00 |
|
|
|
15 |
A2 |
853 |
772 |
0.00 |
|
|
|
16 |
A2 |
546 |
494 |
0.00 |
|
|
|
17 |
A2 |
398 |
360 |
0.00 |
|
|
|
18 |
B1 |
1019 |
922 |
0.06 |
|
|
|
19 |
B1 |
923 |
835 |
5.17 |
|
|
|
20 |
B1 |
788 |
713 |
73.32 |
|
|
|
21 |
B1 |
736 |
666 |
1.22 |
|
|
|
22 |
B1 |
690 |
624 |
46.56 |
|
|
|
23 |
B1 |
492 |
445 |
15.28 |
|
|
|
24 |
B1 |
206 |
186 |
1.45 |
|
|
|
25 |
B2 |
3378 |
3056 |
11.50 |
|
|
|
26 |
B2 |
3331 |
3013 |
44.28 |
|
|
|
27 |
B2 |
3312 |
2996 |
0.50 |
|
|
|
28 |
B2 |
1635 |
1479 |
1.61 |
|
|
|
29 |
B2 |
1553 |
1405 |
2.84 |
|
|
|
30 |
B2 |
1445 |
1307 |
0.62 |
|
|
|
31 |
B2 |
1391 |
1259 |
0.00 |
|
|
|
32 |
B2 |
1224 |
1108 |
0.00 |
|
|
|
33 |
B2 |
1157 |
1046 |
0.66 |
|
|
|
34 |
B2 |
1028 |
930 |
1.11 |
|
|
|
35 |
B2 |
651 |
589 |
0.01 |
|
|
|
36 |
B2 |
384 |
347 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26163.2 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 23667.2 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
2.926 |
|
|
|
2 |
C |
-0.378 |
|
|
|
3 |
C |
-0.669 |
|
|
|
4 |
C |
-0.072 |
|
|
|
5 |
C |
-0.669 |
|
|
|
6 |
C |
-0.378 |
|
|
|
7 |
C |
-2.979 |
|
|
|
8 |
H |
0.280 |
|
|
|
9 |
H |
0.415 |
|
|
|
10 |
H |
0.242 |
|
|
|
11 |
H |
0.415 |
|
|
|
12 |
H |
0.280 |
|
|
|
13 |
H |
0.294 |
|
|
|
14 |
H |
0.294 |
|
|
|
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 |
-0.040 |
0.040 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.883 |
0.000 |
0.000 |
y |
0.000 |
-37.673 |
0.000 |
z |
0.000 |
0.000 |
-37.996 |
|
Traceless |
| x | y | z |
x |
-9.048 |
0.000 |
0.000 |
y |
0.000 |
4.767 |
0.000 |
z |
0.000 |
0.000 |
4.282 |
|
Polar |
3z2-r2 | 8.563 |
x2-y2 | -9.210 |
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 |
7.379 |
0.000 |
0.000 |
y |
0.000 |
11.654 |
0.000 |
z |
0.000 |
0.000 |
14.874 |
<r2> (average value of r
2) Å
2
<r2> |
190.203 |
(<r2>)1/2 |
13.791 |