Vibrational Frequencies calculated at B97D3/cc-pVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1g |
3140 |
3140 |
0.00 |
463.43 |
0.09 |
0.16 |
2 |
A1g |
995 |
995 |
0.00 |
71.33 |
0.06 |
0.11 |
3 |
A2g |
1356 |
1356 |
0.00 |
0.00 |
0.75 |
0.86 |
4 |
A2u |
667 |
667 |
98.86 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
3103 |
3103 |
0.00 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
1008 |
1008 |
0.00 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
979 |
979 |
0.00 |
0.00 |
0.75 |
0.86 |
8 |
B2g |
704 |
704 |
0.00 |
0.00 |
0.75 |
0.86 |
9 |
B2u |
1332 |
1332 |
0.00 |
0.00 |
0.00 |
0.00 |
10 |
B2u |
1158 |
1158 |
0.00 |
0.00 |
0.00 |
0.00 |
11 |
E1g |
837 |
837 |
0.00 |
0.01 |
0.75 |
0.86 |
11 |
E1g |
837 |
837 |
0.00 |
0.01 |
0.75 |
0.86 |
12 |
E1u |
3129 |
3129 |
49.61 |
0.00 |
0.00 |
0.00 |
12 |
E1u |
3129 |
3129 |
49.62 |
0.00 |
0.00 |
0.00 |
13 |
E1u |
1484 |
1484 |
6.06 |
0.00 |
0.00 |
0.00 |
13 |
E1u |
1484 |
1484 |
6.06 |
0.00 |
0.00 |
0.00 |
14 |
E1u |
1040 |
1040 |
4.70 |
0.00 |
0.00 |
0.00 |
14 |
E1u |
1040 |
1040 |
4.70 |
0.00 |
0.00 |
0.00 |
15 |
E2g |
3114 |
3114 |
0.00 |
142.86 |
0.75 |
0.86 |
15 |
E2g |
3114 |
3114 |
0.00 |
143.36 |
0.75 |
0.86 |
16 |
E2g |
1596 |
1596 |
0.00 |
9.94 |
0.75 |
0.86 |
16 |
E2g |
1596 |
1596 |
0.00 |
9.83 |
0.75 |
0.86 |
17 |
E2g |
1177 |
1177 |
0.00 |
6.32 |
0.75 |
0.86 |
17 |
E2g |
1177 |
1177 |
0.00 |
6.29 |
0.75 |
0.86 |
18 |
E2g |
611 |
611 |
0.00 |
3.19 |
0.75 |
0.86 |
18 |
E2g |
611 |
611 |
0.00 |
3.16 |
0.75 |
0.86 |
19 |
E2u |
948 |
948 |
0.00 |
0.00 |
0.00 |
0.00 |
19 |
E2u |
948 |
948 |
0.00 |
0.00 |
0.00 |
0.00 |
20 |
E2u |
399 |
399 |
0.00 |
0.00 |
0.00 |
0.00 |
20 |
E2u |
399 |
399 |
0.00 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 21555.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21555.8 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 B97D3/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.138 |
|
|
|
2 |
C |
-0.138 |
|
|
|
3 |
C |
-0.138 |
|
|
|
4 |
C |
-0.138 |
|
|
|
5 |
C |
-0.138 |
|
|
|
6 |
C |
-0.138 |
|
|
|
7 |
H |
0.138 |
|
|
|
8 |
H |
0.138 |
|
|
|
9 |
H |
0.138 |
|
|
|
10 |
H |
0.138 |
|
|
|
11 |
H |
0.138 |
|
|
|
12 |
H |
0.138 |
|
|
|
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 |
-32.134 |
0.000 |
0.000 |
y |
0.000 |
-32.134 |
0.000 |
z |
0.000 |
0.000 |
-39.388 |
|
Traceless |
| x | y | z |
x |
3.627 |
0.000 |
0.000 |
y |
0.000 |
3.627 |
0.000 |
z |
0.000 |
0.000 |
-7.253 |
|
Polar |
3z2-r2 | -14.506 |
x2-y2 | 0.000 |
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 |
11.993 |
0.000 |
0.000 |
y |
0.000 |
11.993 |
0.000 |
z |
0.000 |
0.000 |
5.878 |
<r2> (average value of r
2) Å
2
<r2> |
128.681 |
(<r2>)1/2 |
11.344 |