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 |
3076 |
3036 |
11.17 |
|
|
|
2 |
A |
3063 |
3023 |
29.84 |
|
|
|
3 |
A |
3052 |
3013 |
19.45 |
|
|
|
4 |
A |
3004 |
2965 |
26.09 |
|
|
|
5 |
A |
2993 |
2954 |
7.46 |
|
|
|
6 |
A |
2979 |
2940 |
45.07 |
|
|
|
7 |
A |
1806 |
1782 |
404.08 |
|
|
|
8 |
A |
1493 |
1474 |
0.51 |
|
|
|
9 |
A |
1470 |
1451 |
5.15 |
|
|
|
10 |
A |
1436 |
1417 |
7.74 |
|
|
|
11 |
A |
1360 |
1342 |
13.12 |
|
|
|
12 |
A |
1312 |
1295 |
1.10 |
|
|
|
13 |
A |
1272 |
1256 |
4.30 |
|
|
|
14 |
A |
1233 |
1217 |
5.02 |
|
|
|
15 |
A |
1188 |
1172 |
6.14 |
|
|
|
16 |
A |
1171 |
1156 |
2.65 |
|
|
|
17 |
A |
1115 |
1101 |
185.49 |
|
|
|
18 |
A |
1069 |
1055 |
15.38 |
|
|
|
19 |
A |
1015 |
1002 |
56.80 |
|
|
|
20 |
A |
981 |
968 |
42.81 |
|
|
|
21 |
A |
914 |
902 |
4.64 |
|
|
|
22 |
A |
873 |
862 |
9.78 |
|
|
|
23 |
A |
850 |
839 |
28.53 |
|
|
|
24 |
A |
780 |
770 |
4.02 |
|
|
|
25 |
A |
666 |
658 |
3.31 |
|
|
|
26 |
A |
624 |
616 |
4.45 |
|
|
|
27 |
A |
519 |
513 |
3.18 |
|
|
|
28 |
A |
477 |
471 |
2.22 |
|
|
|
29 |
A |
201 |
198 |
1.68 |
|
|
|
30 |
A |
143 |
141 |
1.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21066.7 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 20792.8 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 |
C |
0.978 |
|
|
|
2 |
C |
-0.280 |
|
|
|
3 |
C |
-0.214 |
|
|
|
4 |
C |
0.140 |
|
|
|
5 |
O |
-0.649 |
|
|
|
6 |
O |
-0.748 |
|
|
|
7 |
H |
0.130 |
|
|
|
8 |
H |
0.151 |
|
|
|
9 |
H |
0.135 |
|
|
|
10 |
H |
0.119 |
|
|
|
11 |
H |
0.117 |
|
|
|
12 |
H |
0.121 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.363 |
1.482 |
0.387 |
4.624 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.955 |
1.715 |
0.274 |
y |
1.715 |
-35.450 |
-0.111 |
z |
0.274 |
-0.111 |
-33.759 |
|
Traceless |
| x | y | z |
x |
-6.350 |
1.715 |
0.274 |
y |
1.715 |
1.907 |
-0.111 |
z |
0.274 |
-0.111 |
4.443 |
|
Polar |
3z2-r2 | 8.886 |
x2-y2 | -5.505 |
xy | 1.715 |
xz | 0.274 |
yz | -0.111 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.677 |
0.326 |
-0.082 |
y |
0.326 |
8.089 |
0.032 |
z |
-0.082 |
0.032 |
6.472 |
<r2> (average value of r
2) Å
2
<r2> |
140.992 |
(<r2>)1/2 |
11.874 |