Vibrational Frequencies calculated at B1B95/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3208 |
3059 |
0.00 |
|
|
|
2 |
Ag |
3011 |
2872 |
0.00 |
|
|
|
3 |
Ag |
1790 |
1707 |
0.00 |
|
|
|
4 |
Ag |
1512 |
1442 |
0.00 |
|
|
|
5 |
Ag |
1261 |
1203 |
0.00 |
|
|
|
6 |
Ag |
881 |
840 |
0.00 |
|
|
|
7 |
Ag |
551 |
525 |
0.00 |
|
|
|
8 |
Au |
1240 |
1183 |
0.00 |
|
|
|
9 |
Au |
1028 |
981 |
0.00 |
|
|
|
10 |
Au |
387 |
369 |
0.00 |
|
|
|
11 |
B1g |
3178 |
3031 |
0.00 |
|
|
|
12 |
B1g |
1428 |
1362 |
0.00 |
|
|
|
13 |
B1g |
1402 |
1337 |
0.00 |
|
|
|
14 |
B1g |
1090 |
1040 |
0.00 |
|
|
|
15 |
B1g |
583 |
556 |
0.00 |
|
|
|
16 |
B1u |
3032 |
2891 |
55.69 |
|
|
|
17 |
B1u |
1015 |
968 |
20.76 |
|
|
|
18 |
B1u |
655 |
624 |
79.25 |
|
|
|
19 |
B1u |
110 |
105 |
1.15 |
|
|
|
20 |
B2g |
3033 |
2892 |
0.00 |
|
|
|
21 |
B2g |
1053 |
1004 |
0.00 |
|
|
|
22 |
B2g |
989 |
944 |
0.00 |
|
|
|
23 |
B2g |
412 |
393 |
0.00 |
|
|
|
24 |
B2u |
3204 |
3055 |
96.35 |
|
|
|
25 |
B2u |
1748 |
1668 |
4.34 |
|
|
|
26 |
B2u |
1411 |
1346 |
1.72 |
|
|
|
27 |
B2u |
1212 |
1156 |
0.16 |
|
|
|
28 |
B2u |
976 |
931 |
0.40 |
|
|
|
29 |
B3g |
1243 |
1186 |
0.00 |
|
|
|
30 |
B3g |
742 |
707 |
0.00 |
|
|
|
31 |
B3u |
3179 |
3032 |
18.61 |
|
|
|
32 |
B3u |
3013 |
2873 |
92.10 |
|
|
|
33 |
B3u |
1517 |
1447 |
7.68 |
|
|
|
34 |
B3u |
1470 |
1402 |
0.00 |
|
|
|
35 |
B3u |
991 |
945 |
0.26 |
|
|
|
36 |
B3u |
916 |
874 |
12.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27234.3 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 25973.4 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.393 |
|
|
|
2 |
C |
-0.393 |
|
|
|
3 |
C |
-0.112 |
|
|
|
4 |
C |
-0.112 |
|
|
|
5 |
C |
-0.112 |
|
|
|
6 |
C |
-0.112 |
|
|
|
7 |
H |
0.138 |
|
|
|
8 |
H |
0.138 |
|
|
|
9 |
H |
0.138 |
|
|
|
10 |
H |
0.138 |
|
|
|
11 |
H |
0.171 |
|
|
|
12 |
H |
0.171 |
|
|
|
13 |
H |
0.171 |
|
|
|
14 |
H |
0.171 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.867 |
0.000 |
0.000 |
y |
0.000 |
-35.009 |
0.000 |
z |
0.000 |
0.000 |
-38.820 |
|
Traceless |
| x | y | z |
x |
4.048 |
0.000 |
0.000 |
y |
0.000 |
0.834 |
0.000 |
z |
0.000 |
0.000 |
-4.882 |
|
Polar |
3z2-r2 | -9.765 |
x2-y2 | 2.143 |
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 |
11.776 |
0.000 |
0.000 |
y |
0.000 |
8.317 |
0.000 |
z |
0.000 |
0.000 |
4.817 |
<r2> (average value of r
2) Å
2
<r2> |
144.485 |
(<r2>)1/2 |
12.020 |