Vibrational Frequencies calculated at M06-2X/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' |
3251 |
3078 |
8.11 |
226.41 |
0.11 |
0.21 |
2 |
A' |
3245 |
3073 |
10.53 |
63.30 |
0.16 |
0.28 |
3 |
A' |
3236 |
3065 |
9.60 |
86.09 |
0.74 |
0.85 |
4 |
A' |
3225 |
3054 |
1.25 |
73.35 |
0.74 |
0.85 |
5 |
A' |
3210 |
3040 |
5.04 |
54.25 |
0.39 |
0.56 |
6 |
A' |
2976 |
2818 |
117.71 |
114.78 |
0.29 |
0.45 |
7 |
A' |
1871 |
1771 |
239.84 |
74.92 |
0.34 |
0.51 |
8 |
A' |
1695 |
1606 |
20.86 |
69.53 |
0.53 |
0.69 |
9 |
A' |
1680 |
1591 |
8.76 |
8.18 |
0.58 |
0.73 |
10 |
A' |
1552 |
1469 |
0.56 |
1.23 |
0.28 |
0.44 |
11 |
A' |
1513 |
1433 |
11.61 |
0.81 |
0.27 |
0.43 |
12 |
A' |
1444 |
1367 |
13.81 |
4.63 |
0.75 |
0.85 |
13 |
A' |
1363 |
1290 |
4.99 |
1.26 |
0.74 |
0.85 |
14 |
A' |
1344 |
1273 |
16.59 |
1.68 |
0.42 |
0.59 |
15 |
A' |
1247 |
1181 |
55.86 |
25.81 |
0.26 |
0.41 |
16 |
A' |
1198 |
1135 |
15.24 |
8.44 |
0.27 |
0.42 |
17 |
A' |
1189 |
1126 |
0.59 |
8.15 |
0.75 |
0.86 |
18 |
A' |
1117 |
1057 |
3.86 |
0.63 |
0.26 |
0.41 |
19 |
A' |
1063 |
1007 |
1.00 |
13.20 |
0.11 |
0.19 |
20 |
A' |
1022 |
967 |
0.04 |
18.70 |
0.10 |
0.18 |
21 |
A' |
849 |
804 |
33.12 |
8.93 |
0.17 |
0.30 |
22 |
A' |
662 |
627 |
24.65 |
2.84 |
0.38 |
0.55 |
23 |
A' |
627 |
594 |
0.52 |
5.33 |
0.75 |
0.86 |
24 |
A' |
445 |
421 |
0.15 |
4.78 |
0.36 |
0.53 |
25 |
A' |
225 |
213 |
8.06 |
0.61 |
0.55 |
0.71 |
26 |
A" |
1049 |
993 |
0.36 |
8.31 |
0.75 |
0.86 |
27 |
A" |
1029 |
975 |
0.00 |
0.37 |
0.75 |
0.86 |
28 |
A" |
1006 |
953 |
0.12 |
0.01 |
0.75 |
0.86 |
29 |
A" |
954 |
904 |
1.63 |
1.12 |
0.75 |
0.86 |
30 |
A" |
882 |
835 |
0.02 |
5.79 |
0.75 |
0.86 |
31 |
A" |
769 |
729 |
50.09 |
1.86 |
0.75 |
0.86 |
32 |
A" |
709 |
672 |
18.97 |
0.17 |
0.75 |
0.86 |
33 |
A" |
464 |
440 |
4.81 |
0.40 |
0.75 |
0.86 |
34 |
A" |
419 |
397 |
0.11 |
0.03 |
0.75 |
0.86 |
35 |
A" |
239 |
226 |
7.62 |
1.43 |
0.75 |
0.86 |
36 |
A" |
123 |
116 |
4.56 |
2.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 24444.5 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 23149.0 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.021 |
|
|
|
2 |
C |
-0.170 |
|
|
|
3 |
C |
-0.166 |
|
|
|
4 |
C |
-0.153 |
|
|
|
5 |
C |
-0.167 |
|
|
|
6 |
C |
-0.192 |
|
|
|
7 |
C |
0.220 |
|
|
|
8 |
O |
-0.414 |
|
|
|
9 |
H |
0.127 |
|
|
|
10 |
H |
0.199 |
|
|
|
11 |
H |
0.175 |
|
|
|
12 |
H |
0.174 |
|
|
|
13 |
H |
0.174 |
|
|
|
14 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.223 |
-2.243 |
0.000 |
3.158 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.895 |
5.960 |
0.000 |
y |
5.960 |
-45.675 |
0.000 |
z |
0.000 |
0.000 |
-48.382 |
|
Traceless |
| x | y | z |
x |
3.134 |
5.960 |
0.000 |
y |
5.960 |
0.464 |
0.000 |
z |
0.000 |
0.000 |
-3.598 |
|
Polar |
3z2-r2 | -7.195 |
x2-y2 | 1.780 |
xy | 5.960 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.412 |
-1.012 |
0.000 |
y |
-1.012 |
14.365 |
0.000 |
z |
0.000 |
0.000 |
3.862 |
<r2> (average value of r
2) Å
2
<r2> |
260.413 |
(<r2>)1/2 |
16.137 |