Vibrational Frequencies calculated at B1B95/6-31G**
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' |
3183 |
3039 |
29.44 |
|
|
|
2 |
A' |
3101 |
2961 |
45.39 |
|
|
|
3 |
A' |
1546 |
1476 |
0.22 |
|
|
|
4 |
A' |
1365 |
1303 |
0.35 |
|
|
|
5 |
A' |
1262 |
1205 |
0.90 |
|
|
|
6 |
A' |
1043 |
996 |
39.08 |
|
|
|
7 |
A' |
974 |
930 |
10.17 |
|
|
|
8 |
A' |
954 |
911 |
0.29 |
|
|
|
9 |
A' |
874 |
834 |
0.48 |
|
|
|
10 |
A' |
723 |
690 |
1.43 |
|
|
|
11 |
A' |
418 |
399 |
4.45 |
|
|
|
12 |
A" |
3166 |
3023 |
0.61 |
|
|
|
13 |
A" |
3091 |
2951 |
26.70 |
|
|
|
14 |
A" |
1528 |
1459 |
0.04 |
|
|
|
15 |
A" |
1364 |
1302 |
2.83 |
|
|
|
16 |
A" |
1242 |
1186 |
0.00 |
|
|
|
17 |
A" |
1170 |
1118 |
0.00 |
|
|
|
18 |
A" |
1066 |
1018 |
2.12 |
|
|
|
19 |
A" |
778 |
743 |
46.16 |
|
|
|
20 |
A" |
739 |
706 |
0.03 |
|
|
|
21 |
A" |
120 |
114 |
4.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14852.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 14181.4 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.065 |
|
|
|
2 |
O |
-0.255 |
|
|
|
3 |
O |
-0.255 |
|
|
|
4 |
C |
-0.083 |
|
|
|
5 |
C |
-0.083 |
|
|
|
6 |
H |
0.192 |
|
|
|
7 |
H |
0.192 |
|
|
|
8 |
H |
0.178 |
|
|
|
9 |
H |
0.178 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.323 |
3.437 |
0.000 |
3.452 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.752 |
0.694 |
0.000 |
y |
0.694 |
-27.305 |
0.000 |
z |
0.000 |
0.000 |
-29.171 |
|
Traceless |
| x | y | z |
x |
0.485 |
0.694 |
0.000 |
y |
0.694 |
1.157 |
0.000 |
z |
0.000 |
0.000 |
-1.642 |
|
Polar |
3z2-r2 | -3.284 |
x2-y2 | -0.448 |
xy | 0.694 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.001 |
0.359 |
0.000 |
y |
0.359 |
4.761 |
0.000 |
z |
0.000 |
0.000 |
5.033 |
<r2> (average value of r
2) Å
2
<r2> |
85.474 |
(<r2>)1/2 |
9.245 |