Vibrational Frequencies calculated at B3LYP/CEP-121G
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 |
3244 |
3161 |
19.06 |
|
|
|
2 |
A |
3137 |
3057 |
3.46 |
|
|
|
3 |
A |
3106 |
3027 |
49.56 |
|
|
|
4 |
A |
3105 |
3026 |
30.02 |
|
|
|
5 |
A |
3091 |
3012 |
42.27 |
|
|
|
6 |
A |
3022 |
2945 |
51.78 |
|
|
|
7 |
A |
3004 |
2927 |
28.85 |
|
|
|
8 |
A |
2965 |
2890 |
65.42 |
|
|
|
9 |
A |
1671 |
1628 |
143.66 |
|
|
|
10 |
A |
1535 |
1496 |
6.62 |
|
|
|
11 |
A |
1518 |
1480 |
8.69 |
|
|
|
12 |
A |
1503 |
1464 |
7.37 |
|
|
|
13 |
A |
1445 |
1408 |
13.73 |
|
|
|
14 |
A |
1434 |
1397 |
9.43 |
|
|
|
15 |
A |
1396 |
1361 |
60.96 |
|
|
|
16 |
A |
1335 |
1301 |
3.14 |
|
|
|
17 |
A |
1290 |
1257 |
0.05 |
|
|
|
18 |
A |
1177 |
1147 |
169.25 |
|
|
|
19 |
A |
1170 |
1140 |
5.50 |
|
|
|
20 |
A |
1130 |
1101 |
122.50 |
|
|
|
21 |
A |
1075 |
1048 |
83.86 |
|
|
|
22 |
A |
979 |
954 |
20.95 |
|
|
|
23 |
A |
974 |
949 |
37.93 |
|
|
|
24 |
A |
870 |
848 |
70.44 |
|
|
|
25 |
A |
828 |
806 |
1.55 |
|
|
|
26 |
A |
820 |
799 |
4.64 |
|
|
|
27 |
A |
688 |
670 |
4.76 |
|
|
|
28 |
A |
479 |
467 |
3.03 |
|
|
|
29 |
A |
421 |
410 |
2.36 |
|
|
|
30 |
A |
237 |
231 |
0.84 |
|
|
|
31 |
A |
198 |
193 |
0.48 |
|
|
|
32 |
A |
87 |
84 |
5.84 |
|
|
|
33 |
A |
37 |
36 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24483.1 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 23858.8 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.383 |
|
|
|
2 |
H |
0.133 |
|
|
|
3 |
H |
0.127 |
|
|
|
4 |
C |
0.078 |
|
|
|
5 |
H |
0.107 |
|
|
|
6 |
O |
-0.236 |
|
|
|
7 |
C |
-0.114 |
|
|
|
8 |
H |
0.137 |
|
|
|
9 |
H |
0.137 |
|
|
|
10 |
C |
-0.454 |
|
|
|
11 |
H |
0.164 |
|
|
|
12 |
H |
0.164 |
|
|
|
13 |
H |
0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.110 |
1.739 |
0.001 |
2.063 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.090 |
-0.116 |
0.001 |
y |
-0.116 |
-30.861 |
-0.002 |
z |
0.001 |
-0.002 |
-33.848 |
|
Traceless |
| x | y | z |
x |
3.264 |
-0.116 |
0.001 |
y |
-0.116 |
0.608 |
-0.002 |
z |
0.001 |
-0.002 |
-3.873 |
|
Polar |
3z2-r2 | -7.745 |
x2-y2 | 1.771 |
xy | -0.116 |
xz | 0.001 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.186 |
1.026 |
-0.002 |
y |
1.026 |
7.208 |
-0.001 |
z |
-0.002 |
-0.001 |
5.462 |
<r2> (average value of r
2) Å
2
<r2> |
137.396 |
(<r2>)1/2 |
11.722 |