Vibrational Frequencies calculated at HF/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' |
3920 |
3539 |
133.64 |
|
|
|
2 |
A' |
3423 |
3089 |
3.36 |
|
|
|
3 |
A' |
3376 |
3047 |
23.28 |
|
|
|
4 |
A' |
3367 |
3039 |
18.75 |
|
|
|
5 |
A' |
1837 |
1658 |
120.05 |
|
|
|
6 |
A' |
1801 |
1626 |
161.06 |
|
|
|
7 |
A' |
1723 |
1555 |
42.81 |
|
|
|
8 |
A' |
1631 |
1472 |
12.25 |
|
|
|
9 |
A' |
1561 |
1409 |
128.26 |
|
|
|
10 |
A' |
1558 |
1407 |
15.75 |
|
|
|
11 |
A' |
1496 |
1350 |
70.61 |
|
|
|
12 |
A' |
1428 |
1289 |
22.61 |
|
|
|
13 |
A' |
1407 |
1270 |
9.74 |
|
|
|
14 |
A' |
1312 |
1185 |
5.48 |
|
|
|
15 |
A' |
1279 |
1154 |
50.11 |
|
|
|
16 |
A' |
1231 |
1111 |
7.98 |
|
|
|
17 |
A' |
1165 |
1052 |
26.81 |
|
|
|
18 |
A' |
1023 |
923 |
1.28 |
|
|
|
19 |
A' |
988 |
892 |
18.31 |
|
|
|
20 |
A' |
872 |
787 |
22.70 |
|
|
|
21 |
A' |
713 |
643 |
0.18 |
|
|
|
22 |
A' |
615 |
555 |
3.61 |
|
|
|
23 |
A' |
481 |
434 |
13.54 |
|
|
|
24 |
A" |
1131 |
1021 |
0.60 |
|
|
|
25 |
A" |
1069 |
965 |
4.55 |
|
|
|
26 |
A" |
1029 |
929 |
2.54 |
|
|
|
27 |
A" |
890 |
803 |
18.57 |
|
|
|
28 |
A" |
721 |
650 |
20.89 |
|
|
|
29 |
A" |
670 |
605 |
18.91 |
|
|
|
30 |
A" |
556 |
501 |
138.13 |
|
|
|
31 |
A" |
464 |
419 |
14.10 |
|
|
|
32 |
A" |
278 |
251 |
0.12 |
|
|
|
33 |
A" |
253 |
228 |
6.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22634.1 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 20429.6 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 HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.566 |
|
|
|
2 |
C |
0.322 |
|
|
|
3 |
N |
-0.599 |
|
|
|
4 |
C |
0.640 |
|
|
|
5 |
C |
0.092 |
|
|
|
6 |
C |
0.180 |
|
|
|
7 |
N |
-0.555 |
|
|
|
8 |
C |
0.364 |
|
|
|
9 |
N |
-0.743 |
|
|
|
10 |
H |
0.163 |
|
|
|
11 |
H |
0.184 |
|
|
|
12 |
H |
0.184 |
|
|
|
13 |
H |
0.334 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.245 |
2.893 |
0.000 |
3.662 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.048 |
6.375 |
0.000 |
y |
6.375 |
-47.395 |
0.000 |
z |
0.000 |
0.000 |
-52.008 |
|
Traceless |
| x | y | z |
x |
-0.346 |
6.375 |
0.000 |
y |
6.375 |
3.632 |
0.000 |
z |
0.000 |
0.000 |
-3.287 |
|
Polar |
3z2-r2 | -6.573 |
x2-y2 | -2.652 |
xy | 6.375 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.207 |
1.323 |
0.000 |
y |
1.323 |
10.800 |
0.000 |
z |
0.000 |
0.000 |
4.150 |
<r2> (average value of r
2) Å
2
<r2> |
249.878 |
(<r2>)1/2 |
15.808 |