Vibrational Frequencies calculated at LSDA/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' |
3085 |
3027 |
13.15 |
|
|
|
2 |
A' |
3004 |
2947 |
17.39 |
|
|
|
3 |
A' |
2988 |
2932 |
10.92 |
|
|
|
4 |
A' |
2974 |
2918 |
2.46 |
|
|
|
5 |
A' |
2331 |
2288 |
13.50 |
|
|
|
6 |
A' |
1468 |
1441 |
10.76 |
|
|
|
7 |
A' |
1453 |
1426 |
2.28 |
|
|
|
8 |
A' |
1422 |
1396 |
5.20 |
|
|
|
9 |
A' |
1380 |
1355 |
7.60 |
|
|
|
10 |
A' |
1348 |
1323 |
3.01 |
|
|
|
11 |
A' |
1259 |
1235 |
0.50 |
|
|
|
12 |
A' |
1102 |
1082 |
5.82 |
|
|
|
13 |
A' |
1075 |
1055 |
0.08 |
|
|
|
14 |
A' |
986 |
968 |
1.92 |
|
|
|
15 |
A' |
880 |
863 |
3.77 |
|
|
|
16 |
A' |
531 |
521 |
1.00 |
|
|
|
17 |
A' |
344 |
338 |
0.04 |
|
|
|
18 |
A' |
160 |
157 |
5.62 |
|
|
|
19 |
A" |
3069 |
3012 |
26.60 |
|
|
|
20 |
A" |
3044 |
2987 |
0.86 |
|
|
|
21 |
A" |
3013 |
2957 |
0.43 |
|
|
|
22 |
A" |
1460 |
1433 |
13.31 |
|
|
|
23 |
A" |
1284 |
1260 |
0.00 |
|
|
|
24 |
A" |
1218 |
1195 |
0.08 |
|
|
|
25 |
A" |
1090 |
1070 |
1.16 |
|
|
|
26 |
A" |
848 |
833 |
0.19 |
|
|
|
27 |
A" |
731 |
717 |
7.13 |
|
|
|
28 |
A" |
394 |
387 |
0.17 |
|
|
|
29 |
A" |
253 |
249 |
0.00 |
|
|
|
30 |
A" |
100 |
98 |
4.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22148.2 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 21734.0 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 LSDA/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.441 |
|
|
|
2 |
C |
0.335 |
|
|
|
3 |
C |
-0.416 |
|
|
|
4 |
C |
-0.321 |
|
|
|
5 |
C |
-0.537 |
|
|
|
6 |
H |
0.221 |
|
|
|
7 |
H |
0.221 |
|
|
|
8 |
H |
0.194 |
|
|
|
9 |
H |
0.194 |
|
|
|
10 |
H |
0.191 |
|
|
|
11 |
H |
0.180 |
|
|
|
12 |
H |
0.180 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.091 |
0.062 |
0.000 |
4.091 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.836 |
0.904 |
0.000 |
y |
0.904 |
-29.636 |
0.000 |
z |
0.000 |
0.000 |
-29.944 |
|
Traceless |
| x | y | z |
x |
-12.046 |
0.904 |
0.000 |
y |
0.904 |
6.253 |
0.000 |
z |
0.000 |
0.000 |
5.792 |
|
Polar |
3z2-r2 | 11.584 |
x2-y2 | -12.199 |
xy | 0.904 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.175 |
-0.246 |
0.000 |
y |
-0.246 |
5.789 |
0.000 |
z |
0.000 |
0.000 |
5.462 |
<r2> (average value of r
2) Å
2
<r2> |
157.390 |
(<r2>)1/2 |
12.546 |