Vibrational Frequencies calculated at B3LYP/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 |
A' |
3284 |
3154 |
0.67 |
113.90 |
0.30 |
0.46 |
2 |
A' |
3119 |
2996 |
20.50 |
87.91 |
0.72 |
0.84 |
3 |
A' |
3038 |
2917 |
19.98 |
247.97 |
0.01 |
0.01 |
4 |
A' |
3035 |
2914 |
90.21 |
53.82 |
0.53 |
0.69 |
5 |
A' |
1878 |
1804 |
10.93 |
49.56 |
0.21 |
0.34 |
6 |
A' |
1556 |
1495 |
9.87 |
17.37 |
0.39 |
0.56 |
7 |
A' |
1512 |
1452 |
8.17 |
24.48 |
0.69 |
0.82 |
8 |
A' |
1434 |
1377 |
0.47 |
19.31 |
0.58 |
0.74 |
9 |
A' |
1207 |
1159 |
1.19 |
4.27 |
0.38 |
0.55 |
10 |
A' |
1102 |
1059 |
11.05 |
1.37 |
0.29 |
0.45 |
11 |
A' |
1081 |
1038 |
30.40 |
0.08 |
0.65 |
0.79 |
12 |
A' |
987 |
948 |
3.01 |
9.98 |
0.51 |
0.67 |
13 |
A' |
954 |
916 |
12.92 |
10.11 |
0.62 |
0.76 |
14 |
A' |
684 |
656 |
0.21 |
16.65 |
0.59 |
0.74 |
15 |
A' |
321 |
308 |
1.54 |
1.50 |
0.73 |
0.85 |
16 |
A" |
3090 |
2967 |
1.50 |
87.91 |
0.75 |
0.86 |
17 |
A" |
3088 |
2966 |
84.04 |
99.30 |
0.75 |
0.86 |
18 |
A" |
1507 |
1447 |
6.96 |
18.74 |
0.75 |
0.86 |
19 |
A" |
1138 |
1093 |
0.59 |
2.58 |
0.75 |
0.86 |
20 |
A" |
1064 |
1022 |
1.34 |
4.09 |
0.75 |
0.86 |
21 |
A" |
998 |
958 |
2.41 |
13.30 |
0.75 |
0.86 |
22 |
A" |
732 |
703 |
25.91 |
1.21 |
0.75 |
0.86 |
23 |
A" |
300 |
288 |
9.29 |
1.26 |
0.75 |
0.86 |
24 |
A" |
160 |
153 |
0.44 |
0.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18633.6 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 17893.8 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.179 |
|
|
|
2 |
C |
-0.344 |
|
|
|
3 |
C |
-0.183 |
|
|
|
4 |
C |
-0.538 |
|
|
|
5 |
H |
0.124 |
|
|
|
6 |
H |
0.124 |
|
|
|
7 |
H |
0.135 |
|
|
|
8 |
H |
0.166 |
|
|
|
9 |
H |
0.169 |
|
|
|
10 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.139 |
0.897 |
0.000 |
0.908 |
CHELPG |
0.861 |
0.293 |
0.001 |
0.909 |
AIM |
|
|
|
|
ESP |
0.888 |
0.288 |
0.002 |
0.933 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.253 |
-0.543 |
0.000 |
y |
-0.543 |
-24.938 |
0.000 |
z |
0.000 |
0.000 |
-25.219 |
|
Traceless |
| x | y | z |
x |
1.825 |
-0.543 |
0.000 |
y |
-0.543 |
-0.702 |
0.000 |
z |
0.000 |
0.000 |
-1.123 |
|
Polar |
3z2-r2 | -2.246 |
x2-y2 | 1.685 |
xy | -0.543 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.501 |
-0.508 |
0.000 |
y |
-0.508 |
6.835 |
0.000 |
z |
0.000 |
0.000 |
4.185 |
<r2> (average value of r
2) Å
2
<r2> |
80.465 |
(<r2>)1/2 |
8.970 |