Vibrational Frequencies calculated at B3LYP/3-21G*
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' |
3135 |
3016 |
23.65 |
|
|
|
2 |
A' |
3127 |
3008 |
28.46 |
|
|
|
3 |
A' |
3067 |
2950 |
13.21 |
|
|
|
4 |
A' |
2990 |
2876 |
72.69 |
|
|
|
5 |
A' |
2978 |
2864 |
25.24 |
|
|
|
6 |
A' |
1596 |
1535 |
0.72 |
|
|
|
7 |
A' |
1578 |
1518 |
5.56 |
|
|
|
8 |
A' |
1568 |
1509 |
11.63 |
|
|
|
9 |
A' |
1510 |
1453 |
0.94 |
|
|
|
10 |
A' |
1458 |
1403 |
10.78 |
|
|
|
11 |
A' |
1423 |
1369 |
31.86 |
|
|
|
12 |
A' |
1215 |
1169 |
21.43 |
|
|
|
13 |
A' |
1123 |
1081 |
8.31 |
|
|
|
14 |
A' |
1098 |
1056 |
107.96 |
|
|
|
15 |
A' |
996 |
958 |
6.05 |
|
|
|
16 |
A' |
838 |
806 |
9.80 |
|
|
|
17 |
A' |
452 |
435 |
1.18 |
|
|
|
18 |
A' |
274 |
263 |
3.98 |
|
|
|
19 |
A" |
3141 |
3022 |
25.88 |
|
|
|
20 |
A" |
3021 |
2906 |
76.64 |
|
|
|
21 |
A" |
3006 |
2892 |
60.05 |
|
|
|
22 |
A" |
1551 |
1492 |
9.91 |
|
|
|
23 |
A" |
1550 |
1491 |
2.96 |
|
|
|
24 |
A" |
1321 |
1271 |
0.01 |
|
|
|
25 |
A" |
1200 |
1154 |
7.56 |
|
|
|
26 |
A" |
1155 |
1111 |
0.13 |
|
|
|
27 |
A" |
865 |
832 |
1.26 |
|
|
|
28 |
A" |
260 |
250 |
3.04 |
|
|
|
29 |
A" |
211 |
203 |
0.37 |
|
|
|
30 |
A" |
112 |
108 |
4.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23908.7 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 23000.2 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.309 |
|
|
|
2 |
O |
-0.481 |
|
|
|
3 |
C |
-0.119 |
|
|
|
4 |
C |
-0.570 |
|
|
|
5 |
H |
0.203 |
|
|
|
6 |
H |
0.171 |
|
|
|
7 |
H |
0.171 |
|
|
|
8 |
H |
0.171 |
|
|
|
9 |
H |
0.171 |
|
|
|
10 |
H |
0.183 |
|
|
|
11 |
H |
0.205 |
|
|
|
12 |
H |
0.205 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.146 |
-0.761 |
0.000 |
1.376 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.944 |
1.977 |
0.000 |
y |
1.977 |
-25.247 |
0.000 |
z |
0.000 |
0.000 |
-26.518 |
|
Traceless |
| x | y | z |
x |
0.938 |
1.977 |
0.000 |
y |
1.977 |
0.484 |
0.000 |
z |
0.000 |
0.000 |
-1.423 |
|
Polar |
3z2-r2 | -2.845 |
x2-y2 | 0.303 |
xy | 1.977 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.462 |
0.809 |
0.000 |
y |
0.809 |
5.670 |
0.000 |
z |
0.000 |
0.000 |
4.648 |
<r2> (average value of r
2) Å
2
<r2> |
105.409 |
(<r2>)1/2 |
10.267 |