Vibrational Frequencies calculated at B97D3/cc-pVTZ
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' |
3451 |
3403 |
75.35 |
520.04 |
0.31 |
0.47 |
2 |
A' |
2269 |
2237 |
3.54 |
251.85 |
0.11 |
0.19 |
3 |
A' |
2108 |
2079 |
475.47 |
7.96 |
0.37 |
0.54 |
4 |
A' |
1296 |
1278 |
3.74 |
40.15 |
0.19 |
0.32 |
5 |
A' |
857 |
845 |
424.99 |
6.36 |
0.66 |
0.80 |
6 |
A' |
643 |
634 |
1.43 |
17.95 |
0.08 |
0.15 |
7 |
A' |
584 |
576 |
6.10 |
3.21 |
0.65 |
0.79 |
8 |
A' |
575 |
567 |
0.62 |
0.56 |
0.63 |
0.77 |
9 |
A' |
425 |
419 |
21.37 |
1.09 |
0.28 |
0.44 |
10 |
A' |
170 |
168 |
6.55 |
0.18 |
0.66 |
0.80 |
11 |
A' |
129 |
127 |
8.21 |
8.59 |
0.73 |
0.84 |
12 |
A" |
2253 |
2222 |
22.20 |
190.07 |
0.75 |
0.86 |
13 |
A" |
1187 |
1170 |
0.70 |
7.89 |
0.75 |
0.86 |
14 |
A" |
713 |
703 |
75.11 |
1.37 |
0.75 |
0.86 |
15 |
A" |
614 |
605 |
3.34 |
0.35 |
0.75 |
0.86 |
16 |
A" |
399 |
394 |
7.11 |
3.13 |
0.75 |
0.86 |
17 |
A" |
374 |
369 |
0.29 |
0.29 |
0.75 |
0.86 |
18 |
A" |
126 |
124 |
0.00 |
9.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9086.3 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 8959.1 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.065 |
|
|
|
2 |
C |
0.146 |
|
|
|
3 |
N |
-0.074 |
|
|
|
4 |
C |
-0.048 |
|
|
|
5 |
C |
-0.048 |
|
|
|
6 |
N |
-0.054 |
|
|
|
7 |
N |
-0.054 |
|
|
|
8 |
H |
0.197 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.226 |
5.228 |
0.000 |
5.370 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.751 |
-4.243 |
0.000 |
y |
-4.243 |
-34.425 |
0.000 |
z |
0.000 |
0.000 |
-52.133 |
|
Traceless |
| x | y | z |
x |
5.528 |
-4.243 |
0.000 |
y |
-4.243 |
10.517 |
0.000 |
z |
0.000 |
0.000 |
-16.045 |
|
Polar |
3z2-r2 | -32.091 |
x2-y2 | -3.326 |
xy | -4.243 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.824 |
-0.000 |
0.000 |
y |
-0.000 |
12.935 |
0.000 |
z |
0.000 |
0.000 |
10.335 |
<r2> (average value of r
2) Å
2
<r2> |
210.472 |
(<r2>)1/2 |
14.508 |