Vibrational Frequencies calculated at B97D3/6-31G*
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' |
3585 |
3515 |
21.98 |
|
|
|
2 |
A' |
3390 |
3323 |
0.35 |
|
|
|
3 |
A' |
3000 |
2941 |
21.28 |
|
|
|
4 |
A' |
1796 |
1760 |
237.18 |
|
|
|
5 |
A' |
1688 |
1655 |
17.39 |
|
|
|
6 |
A' |
1454 |
1426 |
11.88 |
|
|
|
7 |
A' |
1379 |
1352 |
10.81 |
|
|
|
8 |
A' |
1299 |
1274 |
10.40 |
|
|
|
9 |
A' |
1154 |
1132 |
83.47 |
|
|
|
10 |
A' |
1108 |
1086 |
188.43 |
|
|
|
11 |
A' |
945 |
926 |
181.78 |
|
|
|
12 |
A' |
807 |
792 |
49.27 |
|
|
|
13 |
A' |
619 |
607 |
8.02 |
|
|
|
14 |
A' |
452 |
443 |
31.49 |
|
|
|
15 |
A' |
258 |
253 |
8.90 |
|
|
|
16 |
A" |
3473 |
3405 |
0.02 |
|
|
|
17 |
A" |
3041 |
2981 |
12.95 |
|
|
|
18 |
A" |
1383 |
1356 |
0.43 |
|
|
|
19 |
A" |
1173 |
1150 |
0.80 |
|
|
|
20 |
A" |
910 |
892 |
2.57 |
|
|
|
21 |
A" |
670 |
657 |
99.27 |
|
|
|
22 |
A" |
499 |
489 |
31.98 |
|
|
|
23 |
A" |
241 |
236 |
51.03 |
|
|
|
24 |
A" |
36 |
35 |
4.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17179.1 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 16842.4 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.517 |
|
|
|
2 |
O |
-0.444 |
|
|
|
3 |
O |
-0.541 |
|
|
|
4 |
C |
-0.249 |
|
|
|
5 |
N |
-0.673 |
|
|
|
6 |
H |
0.402 |
|
|
|
7 |
H |
0.188 |
|
|
|
8 |
H |
0.188 |
|
|
|
9 |
H |
0.306 |
|
|
|
10 |
H |
0.306 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.609 |
1.098 |
0.000 |
1.256 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.604 |
-2.428 |
0.000 |
y |
-2.428 |
-29.648 |
0.000 |
z |
0.000 |
0.000 |
-26.875 |
|
Traceless |
| x | y | z |
x |
-3.342 |
-2.428 |
0.000 |
y |
-2.428 |
-0.409 |
0.000 |
z |
0.000 |
0.000 |
3.751 |
|
Polar |
3z2-r2 | 7.502 |
x2-y2 | -1.956 |
xy | -2.428 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.564 |
-0.371 |
0.000 |
y |
-0.371 |
5.871 |
0.000 |
z |
0.000 |
0.000 |
3.799 |
<r2> (average value of r
2) Å
2
<r2> |
118.832 |
(<r2>)1/2 |
10.901 |