Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
3195 |
3153 |
7.31 |
|
|
|
2 |
A |
3166 |
3125 |
3.13 |
|
|
|
3 |
A |
3053 |
3013 |
34.27 |
|
|
|
4 |
A |
3003 |
2964 |
43.20 |
|
|
|
5 |
A |
2979 |
2940 |
38.62 |
|
|
|
6 |
A |
2949 |
2911 |
48.14 |
|
|
|
7 |
A |
1627 |
1606 |
63.95 |
|
|
|
8 |
A |
1486 |
1467 |
0.84 |
|
|
|
9 |
A |
1466 |
1447 |
0.48 |
|
|
|
10 |
A |
1371 |
1353 |
3.63 |
|
|
|
11 |
A |
1294 |
1277 |
0.48 |
|
|
|
12 |
A |
1273 |
1256 |
9.03 |
|
|
|
13 |
A |
1219 |
1203 |
8.25 |
|
|
|
14 |
A |
1182 |
1166 |
6.19 |
|
|
|
15 |
A |
1135 |
1120 |
44.56 |
|
|
|
16 |
A |
1058 |
1044 |
33.77 |
|
|
|
17 |
A |
1045 |
1031 |
33.12 |
|
|
|
18 |
A |
978 |
965 |
3.17 |
|
|
|
19 |
A |
913 |
901 |
18.30 |
|
|
|
20 |
A |
897 |
885 |
36.35 |
|
|
|
21 |
A |
880 |
869 |
5.49 |
|
|
|
22 |
A |
824 |
813 |
4.33 |
|
|
|
23 |
A |
818 |
807 |
7.31 |
|
|
|
24 |
A |
688 |
679 |
39.05 |
|
|
|
25 |
A |
673 |
665 |
8.16 |
|
|
|
26 |
A |
446 |
440 |
18.59 |
|
|
|
27 |
A |
89 |
88 |
0.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19850.6 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 19592.6 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.119 |
|
|
|
2 |
C |
-0.235 |
|
|
|
3 |
H |
0.128 |
|
|
|
4 |
C |
0.273 |
|
|
|
5 |
O |
-0.667 |
|
|
|
6 |
H |
0.117 |
|
|
|
7 |
H |
0.117 |
|
|
|
8 |
C |
-0.192 |
|
|
|
9 |
H |
0.117 |
|
|
|
10 |
H |
0.114 |
|
|
|
11 |
C |
0.111 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.888 |
0.827 |
0.072 |
1.216 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.278 |
1.114 |
0.036 |
y |
1.114 |
-31.650 |
-0.166 |
z |
0.036 |
-0.166 |
-31.461 |
|
Traceless |
| x | y | z |
x |
4.277 |
1.114 |
0.036 |
y |
1.114 |
-2.281 |
-0.166 |
z |
0.036 |
-0.166 |
-1.997 |
|
Polar |
3z2-r2 | -3.994 |
x2-y2 | 4.372 |
xy | 1.114 |
xz | 0.036 |
yz | -0.166 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.409 |
-0.166 |
0.033 |
y |
-0.166 |
8.458 |
-0.019 |
z |
0.033 |
-0.019 |
6.196 |
<r2> (average value of r
2) Å
2
<r2> |
94.859 |
(<r2>)1/2 |
9.740 |