Vibrational Frequencies calculated at HF/TZVP
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' |
3896 |
3540 |
132.91 |
|
|
|
2 |
A' |
3400 |
3089 |
1.60 |
|
|
|
3 |
A' |
3360 |
3053 |
16.54 |
|
|
|
4 |
A' |
3349 |
3043 |
13.84 |
|
|
|
5 |
A' |
1814 |
1648 |
124.06 |
|
|
|
6 |
A' |
1781 |
1618 |
166.78 |
|
|
|
7 |
A' |
1702 |
1547 |
44.89 |
|
|
|
8 |
A' |
1617 |
1469 |
10.84 |
|
|
|
9 |
A' |
1547 |
1406 |
106.58 |
|
|
|
10 |
A' |
1547 |
1405 |
28.79 |
|
|
|
11 |
A' |
1486 |
1350 |
71.36 |
|
|
|
12 |
A' |
1419 |
1290 |
39.43 |
|
|
|
13 |
A' |
1399 |
1271 |
7.15 |
|
|
|
14 |
A' |
1306 |
1186 |
4.70 |
|
|
|
15 |
A' |
1245 |
1131 |
39.82 |
|
|
|
16 |
A' |
1219 |
1107 |
15.17 |
|
|
|
17 |
A' |
1156 |
1050 |
32.47 |
|
|
|
18 |
A' |
1020 |
927 |
0.76 |
|
|
|
19 |
A' |
986 |
896 |
17.66 |
|
|
|
20 |
A' |
868 |
789 |
20.03 |
|
|
|
21 |
A' |
713 |
648 |
0.02 |
|
|
|
22 |
A' |
615 |
559 |
2.67 |
|
|
|
23 |
A' |
482 |
438 |
13.84 |
|
|
|
24 |
A" |
1111 |
1010 |
0.30 |
|
|
|
25 |
A" |
1050 |
954 |
7.69 |
|
|
|
26 |
A" |
1017 |
925 |
5.13 |
|
|
|
27 |
A" |
871 |
791 |
14.29 |
|
|
|
28 |
A" |
714 |
649 |
14.29 |
|
|
|
29 |
A" |
663 |
603 |
18.97 |
|
|
|
30 |
A" |
528 |
480 |
111.59 |
|
|
|
31 |
A" |
454 |
412 |
15.88 |
|
|
|
32 |
A" |
271 |
246 |
0.05 |
|
|
|
33 |
A" |
243 |
221 |
6.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22423.5 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 20374.0 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 HF/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.113 |
|
|
|
2 |
C |
-0.002 |
|
|
|
3 |
N |
-0.130 |
|
|
|
4 |
C |
-0.103 |
|
|
|
5 |
C |
0.144 |
|
|
|
6 |
C |
-0.209 |
|
|
|
7 |
N |
-0.089 |
|
|
|
8 |
C |
0.018 |
|
|
|
9 |
N |
-0.117 |
|
|
|
10 |
H |
0.105 |
|
|
|
11 |
H |
0.112 |
|
|
|
12 |
H |
0.125 |
|
|
|
13 |
H |
0.260 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.257 |
2.912 |
0.000 |
3.684 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.912 |
6.439 |
0.000 |
y |
6.439 |
-48.211 |
0.000 |
z |
0.000 |
0.000 |
-52.553 |
|
Traceless |
| x | y | z |
x |
-0.530 |
6.439 |
0.000 |
y |
6.439 |
3.521 |
0.000 |
z |
0.000 |
0.000 |
-2.991 |
|
Polar |
3z2-r2 | -5.983 |
x2-y2 | -2.701 |
xy | 6.439 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.970 |
1.308 |
0.000 |
y |
1.308 |
11.598 |
0.000 |
z |
0.000 |
0.000 |
5.949 |
<r2> (average value of r
2) Å
2
<r2> |
249.695 |
(<r2>)1/2 |
15.802 |