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 |
3218 |
3177 |
0.84 |
|
|
|
2 |
A |
3120 |
3080 |
1.31 |
|
|
|
3 |
A |
3083 |
3043 |
7.46 |
|
|
|
4 |
A |
3011 |
2972 |
22.01 |
|
|
|
5 |
A |
1479 |
1460 |
6.19 |
|
|
|
6 |
A |
1452 |
1434 |
10.33 |
|
|
|
7 |
A |
1432 |
1413 |
9.80 |
|
|
|
8 |
A |
1419 |
1400 |
2.59 |
|
|
|
9 |
A |
1362 |
1345 |
11.05 |
|
|
|
10 |
A |
1277 |
1260 |
10.96 |
|
|
|
11 |
A |
1248 |
1231 |
8.80 |
|
|
|
12 |
A |
1187 |
1172 |
7.48 |
|
|
|
13 |
A |
1127 |
1113 |
8.38 |
|
|
|
14 |
A |
1124 |
1109 |
0.00 |
|
|
|
15 |
A |
1019 |
1005 |
20.73 |
|
|
|
16 |
A |
1006 |
993 |
9.49 |
|
|
|
17 |
A |
979 |
966 |
14.41 |
|
|
|
18 |
A |
859 |
847 |
12.31 |
|
|
|
19 |
A |
708 |
698 |
4.48 |
|
|
|
20 |
A |
697 |
687 |
10.38 |
|
|
|
21 |
A |
677 |
669 |
6.83 |
|
|
|
22 |
A |
366 |
361 |
5.10 |
|
|
|
23 |
A |
222 |
219 |
4.42 |
|
|
|
24 |
A |
80 |
79 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16074.6 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 15865.6 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 |
0.153 |
|
|
|
2 |
C |
0.714 |
|
|
|
3 |
N |
-0.520 |
|
|
|
4 |
N |
-0.605 |
|
|
|
5 |
N |
-0.196 |
|
|
|
6 |
N |
-0.033 |
|
|
|
7 |
H |
0.123 |
|
|
|
8 |
H |
0.129 |
|
|
|
9 |
H |
0.123 |
|
|
|
10 |
C |
0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.479 |
-1.469 |
-0.000 |
2.881 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.714 |
-4.145 |
0.001 |
y |
-4.145 |
-40.264 |
-0.001 |
z |
0.001 |
-0.001 |
-34.536 |
|
Traceless |
| x | y | z |
x |
8.686 |
-4.145 |
0.001 |
y |
-4.145 |
-8.639 |
-0.001 |
z |
0.001 |
-0.001 |
-0.047 |
|
Polar |
3z2-r2 | -0.093 |
x2-y2 | 11.550 |
xy | -4.145 |
xz | 0.001 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.264 |
-0.048 |
0.000 |
y |
-0.048 |
8.088 |
0.000 |
z |
0.000 |
0.000 |
5.471 |
<r2> (average value of r
2) Å
2
<r2> |
124.734 |
(<r2>)1/2 |
11.168 |