Vibrational Frequencies calculated at B3PW91/3-21G
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 |
3455 |
3321 |
1.23 |
|
|
|
2 |
A |
3125 |
3004 |
2.05 |
|
|
|
3 |
A |
3081 |
2961 |
5.06 |
|
|
|
4 |
A |
2989 |
2873 |
115.35 |
|
|
|
5 |
A |
1581 |
1519 |
2.64 |
|
|
|
6 |
A |
1551 |
1491 |
1.29 |
|
|
|
7 |
A |
1547 |
1487 |
0.56 |
|
|
|
8 |
A |
1482 |
1425 |
0.38 |
|
|
|
9 |
A |
1254 |
1206 |
15.83 |
|
|
|
10 |
A |
1140 |
1096 |
6.28 |
|
|
|
11 |
A |
1101 |
1058 |
1.58 |
|
|
|
12 |
A |
942 |
906 |
31.54 |
|
|
|
13 |
A |
622 |
598 |
168.60 |
|
|
|
14 |
A |
329 |
316 |
14.72 |
|
|
|
15 |
A |
282 |
271 |
1.68 |
|
|
|
16 |
A |
166 |
160 |
0.26 |
|
|
|
17 |
B |
3474 |
3339 |
0.06 |
|
|
|
18 |
B |
3125 |
3004 |
46.02 |
|
|
|
19 |
B |
3081 |
2962 |
66.09 |
|
|
|
20 |
B |
2972 |
2857 |
10.18 |
|
|
|
21 |
B |
1579 |
1518 |
14.06 |
|
|
|
22 |
B |
1542 |
1482 |
21.85 |
|
|
|
23 |
B |
1468 |
1411 |
0.23 |
|
|
|
24 |
B |
1462 |
1405 |
1.18 |
|
|
|
25 |
B |
1165 |
1120 |
10.80 |
|
|
|
26 |
B |
1133 |
1089 |
20.60 |
|
|
|
27 |
B |
995 |
956 |
0.27 |
|
|
|
28 |
B |
683 |
656 |
42.31 |
|
|
|
29 |
B |
470 |
452 |
6.87 |
|
|
|
30 |
B |
217 |
208 |
2.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24006.2 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 23074.8 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.457 |
|
|
|
2 |
N |
-0.457 |
|
|
|
3 |
C |
-0.466 |
|
|
|
4 |
C |
-0.466 |
|
|
|
5 |
H |
0.304 |
|
|
|
6 |
H |
0.304 |
|
|
|
7 |
H |
0.221 |
|
|
|
8 |
H |
0.183 |
|
|
|
9 |
H |
0.217 |
|
|
|
10 |
H |
0.221 |
|
|
|
11 |
H |
0.183 |
|
|
|
12 |
H |
0.217 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.736 |
1.736 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.416 |
-1.974 |
0.000 |
y |
-1.974 |
-25.245 |
0.000 |
z |
0.000 |
0.000 |
-29.209 |
|
Traceless |
| x | y | z |
x |
3.811 |
-1.974 |
0.000 |
y |
-1.974 |
1.068 |
0.000 |
z |
0.000 |
0.000 |
-4.879 |
|
Polar |
3z2-r2 | -9.757 |
x2-y2 | 1.829 |
xy | -1.974 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.663 |
-0.288 |
0.000 |
y |
-0.288 |
6.001 |
0.000 |
z |
0.000 |
0.000 |
4.547 |
<r2> (average value of r
2) Å
2
<r2> |
93.007 |
(<r2>)1/2 |
9.644 |