Vibrational Frequencies calculated at B3PW91/6-31G
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' |
3687 |
3531 |
11.66 |
|
|
|
2 |
A' |
3291 |
3152 |
12.86 |
|
|
|
3 |
A' |
3189 |
3054 |
5.35 |
|
|
|
4 |
A' |
3177 |
3043 |
14.79 |
|
|
|
5 |
A' |
3063 |
2933 |
16.92 |
|
|
|
6 |
A' |
1747 |
1673 |
116.29 |
|
|
|
7 |
A' |
1532 |
1468 |
12.58 |
|
|
|
8 |
A' |
1489 |
1426 |
3.38 |
|
|
|
9 |
A' |
1458 |
1396 |
23.76 |
|
|
|
10 |
A' |
1399 |
1339 |
11.62 |
|
|
|
11 |
A' |
1200 |
1149 |
157.08 |
|
|
|
12 |
A' |
1043 |
999 |
30.18 |
|
|
|
13 |
A' |
994 |
952 |
20.64 |
|
|
|
14 |
A' |
871 |
834 |
12.01 |
|
|
|
15 |
A' |
477 |
457 |
20.56 |
|
|
|
16 |
A' |
411 |
394 |
2.49 |
|
|
|
17 |
A" |
3133 |
3001 |
15.10 |
|
|
|
18 |
A" |
1515 |
1451 |
11.00 |
|
|
|
19 |
A" |
1114 |
1067 |
5.82 |
|
|
|
20 |
A" |
868 |
832 |
100.52 |
|
|
|
21 |
A" |
727 |
696 |
7.46 |
|
|
|
22 |
A" |
508 |
487 |
1.64 |
|
|
|
23 |
A" |
461 |
442 |
164.96 |
|
|
|
24 |
A" |
170 |
163 |
1.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18762.2 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 17968.6 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 B3PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.514 |
|
|
|
2 |
C |
0.330 |
|
|
|
3 |
C |
-0.413 |
|
|
|
4 |
O |
-0.625 |
|
|
|
5 |
H |
0.171 |
|
|
|
6 |
H |
0.190 |
|
|
|
7 |
H |
0.190 |
|
|
|
8 |
H |
0.154 |
|
|
|
9 |
H |
0.136 |
|
|
|
10 |
H |
0.381 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.043 |
0.874 |
0.000 |
0.875 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.990 |
-3.440 |
0.000 |
y |
-3.440 |
-24.954 |
0.000 |
z |
0.000 |
0.000 |
-26.632 |
|
Traceless |
| x | y | z |
x |
4.803 |
-3.440 |
0.000 |
y |
-3.440 |
-1.143 |
0.000 |
z |
0.000 |
0.000 |
-3.659 |
|
Polar |
3z2-r2 | -7.318 |
x2-y2 | 3.964 |
xy | -3.440 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.400 |
0.139 |
0.000 |
y |
0.139 |
6.906 |
0.000 |
z |
0.000 |
0.000 |
2.834 |
<r2> (average value of r
2) Å
2
<r2> |
81.088 |
(<r2>)1/2 |
9.005 |