Vibrational Frequencies calculated at B2PLYP/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 |
3700 |
3512 |
54.48 |
|
|
|
2 |
A |
3167 |
3006 |
36.92 |
|
|
|
3 |
A |
3157 |
2997 |
30.23 |
|
|
|
4 |
A |
3152 |
2992 |
23.00 |
|
|
|
5 |
A |
3127 |
2968 |
0.54 |
|
|
|
6 |
A |
3097 |
2939 |
22.74 |
|
|
|
7 |
A |
3083 |
2926 |
9.70 |
|
|
|
8 |
A |
3078 |
2922 |
21.45 |
|
|
|
9 |
A |
1843 |
1750 |
272.09 |
|
|
|
10 |
A |
1559 |
1480 |
4.81 |
|
|
|
11 |
A |
1550 |
1471 |
7.09 |
|
|
|
12 |
A |
1545 |
1467 |
1.05 |
|
|
|
13 |
A |
1525 |
1447 |
5.18 |
|
|
|
14 |
A |
1463 |
1388 |
2.04 |
|
|
|
15 |
A |
1422 |
1350 |
18.44 |
|
|
|
16 |
A |
1401 |
1330 |
47.22 |
|
|
|
17 |
A |
1355 |
1286 |
2.69 |
|
|
|
18 |
A |
1324 |
1257 |
1.87 |
|
|
|
19 |
A |
1290 |
1225 |
10.71 |
|
|
|
20 |
A |
1232 |
1169 |
141.97 |
|
|
|
21 |
A |
1140 |
1082 |
6.30 |
|
|
|
22 |
A |
1106 |
1049 |
93.64 |
|
|
|
23 |
A |
1070 |
1016 |
6.03 |
|
|
|
24 |
A |
938 |
890 |
0.91 |
|
|
|
25 |
A |
910 |
864 |
2.62 |
|
|
|
26 |
A |
886 |
841 |
9.15 |
|
|
|
27 |
A |
770 |
731 |
9.56 |
|
|
|
28 |
A |
737 |
700 |
53.83 |
|
|
|
29 |
A |
635 |
603 |
75.02 |
|
|
|
30 |
A |
581 |
552 |
45.03 |
|
|
|
31 |
A |
432 |
410 |
3.05 |
|
|
|
32 |
A |
335 |
318 |
1.24 |
|
|
|
33 |
A |
254 |
241 |
0.05 |
|
|
|
34 |
A |
190 |
181 |
0.04 |
|
|
|
35 |
A |
98 |
93 |
0.23 |
|
|
|
36 |
A |
41 |
39 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26596.8 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 25245.7 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 B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.560 |
|
|
|
2 |
C |
-0.344 |
|
|
|
3 |
C |
-0.283 |
|
|
|
4 |
C |
-0.459 |
|
|
|
5 |
O |
-0.582 |
|
|
|
6 |
O |
-0.453 |
|
|
|
7 |
H |
0.179 |
|
|
|
8 |
H |
0.175 |
|
|
|
9 |
H |
0.157 |
|
|
|
10 |
H |
0.168 |
|
|
|
11 |
H |
0.158 |
|
|
|
12 |
H |
0.154 |
|
|
|
13 |
H |
0.152 |
|
|
|
14 |
H |
0.420 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.098 |
1.256 |
0.267 |
1.689 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.826 |
5.264 |
0.207 |
y |
5.264 |
-38.981 |
-1.483 |
z |
0.207 |
-1.483 |
-36.030 |
|
Traceless |
| x | y | z |
x |
1.679 |
5.264 |
0.207 |
y |
5.264 |
-3.053 |
-1.483 |
z |
0.207 |
-1.483 |
1.374 |
|
Polar |
3z2-r2 | 2.747 |
x2-y2 | 3.155 |
xy | 5.264 |
xz | 0.207 |
yz | -1.483 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.292 |
-0.096 |
-0.330 |
y |
-0.096 |
6.955 |
0.117 |
z |
-0.330 |
0.117 |
5.714 |
<r2> (average value of r
2) Å
2
<r2> |
208.770 |
(<r2>)1/2 |
14.449 |