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' |
3152 |
3090 |
12.05 |
|
|
|
2 |
A' |
3101 |
3041 |
19.32 |
|
|
|
3 |
A' |
3073 |
3013 |
37.79 |
|
|
|
4 |
A' |
2952 |
2894 |
11.99 |
|
|
|
5 |
A' |
1704 |
1671 |
189.12 |
|
|
|
6 |
A' |
1656 |
1624 |
12.12 |
|
|
|
7 |
A' |
1635 |
1603 |
12.41 |
|
|
|
8 |
A' |
1417 |
1389 |
17.00 |
|
|
|
9 |
A' |
1398 |
1370 |
7.39 |
|
|
|
10 |
A' |
1351 |
1325 |
2.02 |
|
|
|
11 |
A' |
1331 |
1304 |
4.50 |
|
|
|
12 |
A' |
1255 |
1231 |
11.02 |
|
|
|
13 |
A' |
1149 |
1126 |
2.68 |
|
|
|
14 |
A' |
1000 |
980 |
7.77 |
|
|
|
15 |
A' |
950 |
931 |
17.56 |
|
|
|
16 |
A' |
869 |
852 |
6.73 |
|
|
|
17 |
A' |
752 |
737 |
5.27 |
|
|
|
18 |
A' |
561 |
550 |
5.92 |
|
|
|
19 |
A' |
511 |
501 |
7.59 |
|
|
|
20 |
A' |
432 |
424 |
17.33 |
|
|
|
21 |
A" |
2968 |
2909 |
7.25 |
|
|
|
22 |
A" |
1228 |
1204 |
0.06 |
|
|
|
23 |
A" |
996 |
977 |
1.87 |
|
|
|
24 |
A" |
965 |
946 |
14.70 |
|
|
|
25 |
A" |
911 |
893 |
0.65 |
|
|
|
26 |
A" |
787 |
772 |
21.17 |
|
|
|
27 |
A" |
567 |
556 |
9.31 |
|
|
|
28 |
A" |
357 |
350 |
11.25 |
|
|
|
29 |
A" |
302 |
296 |
9.42 |
|
|
|
30 |
A" |
110 |
108 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19719.0 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19332.5 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 |
N |
-0.340 |
|
|
|
2 |
C |
0.001 |
|
|
|
3 |
C |
0.401 |
|
|
|
4 |
C |
-0.143 |
|
|
|
5 |
C |
-0.123 |
|
|
|
6 |
C |
-0.206 |
|
|
|
7 |
O |
-0.468 |
|
|
|
8 |
H |
0.168 |
|
|
|
9 |
H |
0.162 |
|
|
|
10 |
H |
0.158 |
|
|
|
11 |
H |
0.196 |
|
|
|
12 |
H |
0.196 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.932 |
-3.093 |
0.000 |
3.647 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.639 |
-3.407 |
0.000 |
y |
-3.407 |
-44.016 |
0.000 |
z |
0.000 |
0.000 |
-39.526 |
|
Traceless |
| x | y | z |
x |
3.132 |
-3.407 |
0.000 |
y |
-3.407 |
-4.934 |
0.000 |
z |
0.000 |
0.000 |
1.802 |
|
Polar |
3z2-r2 | 3.603 |
x2-y2 | 5.377 |
xy | -3.407 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.706 |
-0.740 |
0.000 |
y |
-0.740 |
12.938 |
0.000 |
z |
0.000 |
0.000 |
4.270 |
<r2> (average value of r
2) Å
2
<r2> |
181.383 |
(<r2>)1/2 |
13.468 |