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 |
3202 |
3160 |
7.93 |
|
|
|
2 |
A |
3110 |
3069 |
0.28 |
|
|
|
3 |
A |
3066 |
3026 |
24.58 |
|
|
|
4 |
A |
3063 |
3023 |
31.09 |
|
|
|
5 |
A |
3057 |
3017 |
25.10 |
|
|
|
6 |
A |
2986 |
2947 |
19.93 |
|
|
|
7 |
A |
2966 |
2928 |
41.18 |
|
|
|
8 |
A |
2931 |
2893 |
61.58 |
|
|
|
9 |
A |
1656 |
1634 |
167.99 |
|
|
|
10 |
A |
1489 |
1470 |
5.93 |
|
|
|
11 |
A |
1471 |
1452 |
3.37 |
|
|
|
12 |
A |
1456 |
1437 |
6.02 |
|
|
|
13 |
A |
1413 |
1395 |
1.03 |
|
|
|
14 |
A |
1385 |
1367 |
30.58 |
|
|
|
15 |
A |
1362 |
1344 |
42.25 |
|
|
|
16 |
A |
1319 |
1301 |
9.70 |
|
|
|
17 |
A |
1274 |
1258 |
0.55 |
|
|
|
18 |
A |
1191 |
1175 |
214.54 |
|
|
|
19 |
A |
1151 |
1136 |
3.68 |
|
|
|
20 |
A |
1110 |
1095 |
123.57 |
|
|
|
21 |
A |
1058 |
1044 |
76.07 |
|
|
|
22 |
A |
965 |
952 |
6.77 |
|
|
|
23 |
A |
946 |
934 |
24.50 |
|
|
|
24 |
A |
830 |
820 |
6.00 |
|
|
|
25 |
A |
811 |
800 |
39.91 |
|
|
|
26 |
A |
805 |
794 |
13.37 |
|
|
|
27 |
A |
681 |
672 |
8.92 |
|
|
|
28 |
A |
490 |
484 |
3.43 |
|
|
|
29 |
A |
430 |
424 |
1.46 |
|
|
|
30 |
A |
237 |
234 |
0.37 |
|
|
|
31 |
A |
204 |
201 |
0.22 |
|
|
|
32 |
A |
83 |
82 |
2.43 |
|
|
|
33 |
A |
25i |
24i |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24085.1 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 23772.0 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 |
-0.500 |
|
|
|
2 |
H |
0.124 |
|
|
|
3 |
H |
0.135 |
|
|
|
4 |
C |
0.353 |
|
|
|
5 |
H |
0.120 |
|
|
|
6 |
O |
-0.547 |
|
|
|
7 |
C |
0.087 |
|
|
|
8 |
H |
0.119 |
|
|
|
9 |
H |
0.119 |
|
|
|
10 |
C |
-0.377 |
|
|
|
11 |
H |
0.123 |
|
|
|
12 |
H |
0.123 |
|
|
|
13 |
H |
0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.343 |
1.224 |
-0.000 |
1.817 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.361 |
0.052 |
0.000 |
y |
0.052 |
-30.995 |
-0.001 |
z |
0.000 |
-0.001 |
-33.724 |
|
Traceless |
| x | y | z |
x |
1.999 |
0.052 |
0.000 |
y |
0.052 |
1.047 |
-0.001 |
z |
0.000 |
-0.001 |
-3.046 |
|
Polar |
3z2-r2 | -6.092 |
x2-y2 | 0.635 |
xy | 0.052 |
xz | 0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.204 |
0.717 |
0.000 |
y |
0.717 |
8.054 |
0.000 |
z |
0.000 |
0.000 |
7.072 |
<r2> (average value of r
2) Å
2
<r2> |
163.711 |
(<r2>)1/2 |
12.795 |