Vibrational Frequencies calculated at B97D3/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
3050 |
2991 |
0.00 |
|
|
|
2 |
A1' |
3002 |
2944 |
0.00 |
|
|
|
3 |
A1' |
1554 |
1524 |
0.00 |
|
|
|
4 |
A1' |
1102 |
1080 |
0.00 |
|
|
|
5 |
A1' |
888 |
870 |
0.00 |
|
|
|
6 |
A1" |
983 |
964 |
0.00 |
|
|
|
7 |
A2' |
3059 |
2999 |
0.00 |
|
|
|
8 |
A2' |
967 |
948 |
0.00 |
|
|
|
9 |
A2" |
3044 |
2984 |
179.37 |
|
|
|
10 |
A2" |
1235 |
1211 |
29.28 |
|
|
|
11 |
A2" |
841 |
825 |
3.07 |
|
|
|
12 |
E' |
3065 |
3005 |
85.11 |
|
|
|
12 |
E' |
3065 |
3005 |
85.11 |
|
|
|
13 |
E' |
2998 |
2940 |
95.53 |
|
|
|
13 |
E' |
2998 |
2940 |
95.56 |
|
|
|
14 |
E' |
1501 |
1472 |
0.08 |
|
|
|
14 |
E' |
1501 |
1472 |
0.08 |
|
|
|
15 |
E' |
1246 |
1222 |
1.08 |
|
|
|
15 |
E' |
1246 |
1222 |
1.09 |
|
|
|
16 |
E' |
1110 |
1088 |
0.31 |
|
|
|
16 |
E' |
1110 |
1088 |
0.31 |
|
|
|
17 |
E' |
894 |
877 |
0.22 |
|
|
|
17 |
E' |
894 |
877 |
0.22 |
|
|
|
18 |
E' |
542 |
532 |
0.23 |
|
|
|
18 |
E' |
542 |
532 |
0.22 |
|
|
|
19 |
E" |
1188 |
1165 |
0.00 |
|
|
|
19 |
E" |
1188 |
1165 |
0.00 |
|
|
|
20 |
E" |
1128 |
1106 |
0.00 |
|
|
|
20 |
E" |
1128 |
1106 |
0.00 |
|
|
|
21 |
E" |
1005 |
986 |
0.00 |
|
|
|
21 |
E" |
1005 |
986 |
0.00 |
|
|
|
22 |
E" |
774 |
759 |
0.00 |
|
|
|
22 |
E" |
774 |
759 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25313.7 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 24817.5 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.089 |
|
|
|
2 |
C |
-0.281 |
|
|
|
3 |
C |
-0.281 |
|
|
|
4 |
C |
-0.281 |
|
|
|
5 |
C |
-0.089 |
|
|
|
6 |
H |
0.114 |
|
|
|
7 |
H |
0.114 |
|
|
|
8 |
H |
0.132 |
|
|
|
9 |
H |
0.132 |
|
|
|
10 |
H |
0.132 |
|
|
|
11 |
H |
0.132 |
|
|
|
12 |
H |
0.132 |
|
|
|
13 |
H |
0.132 |
|
|
|
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 |
-31.430 |
0.000 |
0.000 |
y |
0.000 |
-31.430 |
0.000 |
z |
0.000 |
0.000 |
-31.718 |
|
Traceless |
| x | y | z |
x |
0.144 |
0.000 |
0.000 |
y |
0.000 |
0.144 |
0.000 |
z |
0.000 |
0.000 |
-0.288 |
|
Polar |
3z2-r2 | -0.575 |
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 |
7.660 |
0.000 |
0.000 |
y |
0.000 |
7.660 |
0.000 |
z |
0.000 |
0.000 |
6.755 |
<r2> (average value of r
2) Å
2
<r2> |
92.163 |
(<r2>)1/2 |
9.600 |