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 |
A1 |
3135 |
3094 |
13.99 |
|
|
|
2 |
A1 |
3106 |
3065 |
0.32 |
|
|
|
3 |
A1 |
1564 |
1543 |
3.76 |
|
|
|
4 |
A1 |
1443 |
1424 |
0.80 |
|
|
|
5 |
A1 |
1166 |
1151 |
0.05 |
|
|
|
6 |
A1 |
1144 |
1129 |
0.02 |
|
|
|
7 |
A1 |
1064 |
1050 |
9.66 |
|
|
|
8 |
A1 |
984 |
971 |
6.18 |
|
|
|
9 |
A1 |
666 |
658 |
2.80 |
|
|
|
10 |
A2 |
996 |
983 |
0.00 |
|
|
|
11 |
A2 |
919 |
907 |
0.00 |
|
|
|
12 |
A2 |
757 |
747 |
0.00 |
|
|
|
13 |
A2 |
353 |
349 |
0.00 |
|
|
|
14 |
B1 |
958 |
945 |
0.04 |
|
|
|
15 |
B1 |
738 |
728 |
39.55 |
|
|
|
16 |
B1 |
347 |
342 |
8.47 |
|
|
|
17 |
B2 |
3120 |
3080 |
25.90 |
|
|
|
18 |
B2 |
3101 |
3061 |
11.36 |
|
|
|
19 |
B2 |
1557 |
1537 |
4.35 |
|
|
|
20 |
B2 |
1401 |
1383 |
13.53 |
|
|
|
21 |
B2 |
1278 |
1262 |
2.41 |
|
|
|
22 |
B2 |
1062 |
1048 |
1.47 |
|
|
|
23 |
B2 |
1035 |
1022 |
0.40 |
|
|
|
24 |
B2 |
620 |
612 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16256.5 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 16045.1 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 |
0.239 |
|
|
|
2 |
C |
0.239 |
|
|
|
3 |
C |
0.122 |
|
|
|
4 |
C |
0.122 |
|
|
|
5 |
H |
0.107 |
|
|
|
6 |
H |
0.107 |
|
|
|
7 |
H |
0.119 |
|
|
|
8 |
H |
0.119 |
|
|
|
9 |
N |
-0.587 |
|
|
|
10 |
N |
-0.587 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
4.169 |
4.169 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.134 |
0.000 |
0.000 |
y |
0.000 |
-29.878 |
0.000 |
z |
0.000 |
0.000 |
-38.139 |
|
Traceless |
| x | y | z |
x |
-2.125 |
0.000 |
0.000 |
y |
0.000 |
7.258 |
0.000 |
z |
0.000 |
0.000 |
-5.133 |
|
Polar |
3z2-r2 | -10.266 |
x2-y2 | -6.256 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.624 |
0.000 |
0.000 |
y |
0.000 |
10.847 |
0.000 |
z |
0.000 |
0.000 |
10.286 |
<r2> (average value of r
2) Å
2
<r2> |
116.435 |
(<r2>)1/2 |
10.791 |