Vibrational Frequencies calculated at M06-2X/6-311+G(3df,2p)
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' |
3223 |
3223 |
7.71 |
281.29 |
0.09 |
0.17 |
2 |
A' |
3217 |
3217 |
5.73 |
18.45 |
0.53 |
0.69 |
3 |
A' |
3208 |
3208 |
4.00 |
72.82 |
0.75 |
0.86 |
4 |
A' |
3197 |
3197 |
0.95 |
64.69 |
0.74 |
0.85 |
5 |
A' |
3184 |
3184 |
2.81 |
47.92 |
0.34 |
0.51 |
6 |
A' |
2947 |
2947 |
87.67 |
119.43 |
0.27 |
0.43 |
7 |
A' |
1847 |
1847 |
288.05 |
99.49 |
0.34 |
0.51 |
8 |
A' |
1670 |
1670 |
21.68 |
75.69 |
0.57 |
0.72 |
9 |
A' |
1655 |
1655 |
7.85 |
8.53 |
0.61 |
0.75 |
10 |
A' |
1534 |
1534 |
0.58 |
1.24 |
0.48 |
0.65 |
11 |
A' |
1497 |
1497 |
9.55 |
1.32 |
0.27 |
0.43 |
12 |
A' |
1431 |
1431 |
11.05 |
1.63 |
0.56 |
0.72 |
13 |
A' |
1345 |
1345 |
7.42 |
1.42 |
0.60 |
0.75 |
14 |
A' |
1328 |
1328 |
13.90 |
1.06 |
0.46 |
0.63 |
15 |
A' |
1232 |
1232 |
55.23 |
31.07 |
0.19 |
0.32 |
16 |
A' |
1189 |
1189 |
20.04 |
10.68 |
0.13 |
0.24 |
17 |
A' |
1178 |
1178 |
1.03 |
5.87 |
0.75 |
0.86 |
18 |
A' |
1107 |
1107 |
4.15 |
0.84 |
0.08 |
0.14 |
19 |
A' |
1053 |
1053 |
1.48 |
22.67 |
0.04 |
0.08 |
20 |
A' |
1006 |
1006 |
0.01 |
26.22 |
0.04 |
0.07 |
21 |
A' |
840 |
840 |
35.46 |
11.56 |
0.08 |
0.15 |
22 |
A' |
661 |
661 |
24.36 |
2.69 |
0.28 |
0.44 |
23 |
A' |
625 |
625 |
0.43 |
4.77 |
0.75 |
0.86 |
24 |
A' |
444 |
444 |
0.28 |
5.11 |
0.21 |
0.34 |
25 |
A' |
224 |
224 |
8.21 |
0.61 |
0.43 |
0.60 |
26 |
A" |
1051 |
1051 |
0.99 |
1.49 |
0.75 |
0.86 |
27 |
A" |
1038 |
1038 |
0.08 |
0.12 |
0.75 |
0.86 |
28 |
A" |
1023 |
1023 |
0.01 |
0.07 |
0.75 |
0.86 |
29 |
A" |
961 |
961 |
1.22 |
0.57 |
0.75 |
0.86 |
30 |
A" |
883 |
883 |
0.00 |
0.40 |
0.75 |
0.86 |
31 |
A" |
769 |
769 |
53.38 |
0.34 |
0.75 |
0.86 |
32 |
A" |
705 |
705 |
22.74 |
0.00 |
0.75 |
0.86 |
33 |
A" |
463 |
463 |
6.95 |
0.12 |
0.75 |
0.86 |
34 |
A" |
416 |
416 |
0.08 |
0.00 |
0.75 |
0.86 |
35 |
A" |
235 |
235 |
8.26 |
0.81 |
0.75 |
0.86 |
36 |
A" |
114 |
114 |
5.19 |
1.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 24248.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24248.5 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 M06-2X/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.698 |
|
|
|
2 |
C |
0.094 |
|
|
|
3 |
C |
-0.138 |
|
|
|
4 |
C |
-0.260 |
|
|
|
5 |
C |
-0.164 |
|
|
|
6 |
C |
-0.794 |
|
|
|
7 |
C |
0.231 |
|
|
|
8 |
O |
-0.703 |
|
|
|
9 |
H |
0.154 |
|
|
|
10 |
H |
0.202 |
|
|
|
11 |
H |
0.169 |
|
|
|
12 |
H |
0.166 |
|
|
|
13 |
H |
0.168 |
|
|
|
14 |
H |
0.176 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.322 |
-2.367 |
0.000 |
3.316 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.792 |
6.400 |
0.000 |
y |
6.400 |
-46.870 |
0.000 |
z |
0.000 |
0.000 |
-49.572 |
|
Traceless |
| x | y | z |
x |
3.429 |
6.400 |
0.000 |
y |
6.400 |
0.312 |
0.000 |
z |
0.000 |
0.000 |
-3.741 |
|
Polar |
3z2-r2 | -7.482 |
x2-y2 | 2.077 |
xy | 6.400 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.773 |
-1.117 |
0.000 |
y |
-1.117 |
16.054 |
0.000 |
z |
0.000 |
0.000 |
7.232 |
<r2> (average value of r
2) Å
2
<r2> |
259.960 |
(<r2>)1/2 |
16.123 |