Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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 |
3549 |
3399 |
0.22 |
|
|
|
2 |
A |
3129 |
2997 |
2.20 |
|
|
|
3 |
A |
3082 |
2951 |
6.54 |
|
|
|
4 |
A |
3001 |
2874 |
104.15 |
|
|
|
5 |
A |
1547 |
1482 |
1.34 |
|
|
|
6 |
A |
1514 |
1450 |
1.25 |
|
|
|
7 |
A |
1481 |
1418 |
0.00 |
|
|
|
8 |
A |
1438 |
1377 |
0.03 |
|
|
|
9 |
A |
1268 |
1214 |
12.68 |
|
|
|
10 |
A |
1158 |
1109 |
1.11 |
|
|
|
11 |
A |
1134 |
1086 |
0.17 |
|
|
|
12 |
A |
945 |
905 |
10.58 |
|
|
|
13 |
A |
733 |
702 |
142.57 |
|
|
|
14 |
A |
333 |
319 |
9.63 |
|
|
|
15 |
A |
310 |
297 |
0.36 |
|
|
|
16 |
A |
176 |
168 |
0.44 |
|
|
|
17 |
B |
3567 |
3416 |
1.70 |
|
|
|
18 |
B |
3129 |
2996 |
45.45 |
|
|
|
19 |
B |
3081 |
2951 |
66.47 |
|
|
|
20 |
B |
2986 |
2860 |
8.16 |
|
|
|
21 |
B |
1515 |
1450 |
10.30 |
|
|
|
22 |
B |
1474 |
1412 |
14.07 |
|
|
|
23 |
B |
1453 |
1392 |
0.21 |
|
|
|
24 |
B |
1423 |
1363 |
0.46 |
|
|
|
25 |
B |
1173 |
1124 |
4.04 |
|
|
|
26 |
B |
1132 |
1085 |
15.49 |
|
|
|
27 |
B |
1034 |
990 |
0.38 |
|
|
|
28 |
B |
758 |
726 |
33.32 |
|
|
|
29 |
B |
502 |
481 |
2.67 |
|
|
|
30 |
B |
217 |
208 |
1.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24119.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 23099.3 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.289 |
|
|
|
2 |
N |
-0.289 |
|
|
|
3 |
C |
-0.318 |
|
|
|
4 |
C |
-0.318 |
|
|
|
5 |
H |
0.240 |
|
|
|
6 |
H |
0.240 |
|
|
|
7 |
H |
0.131 |
|
|
|
8 |
H |
0.108 |
|
|
|
9 |
H |
0.127 |
|
|
|
10 |
H |
0.131 |
|
|
|
11 |
H |
0.108 |
|
|
|
12 |
H |
0.127 |
|
|
|
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 |
1.317 |
1.317 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.536 |
-1.686 |
0.000 |
y |
-1.686 |
-25.540 |
0.000 |
z |
0.000 |
0.000 |
-28.901 |
|
Traceless |
| x | y | z |
x |
3.685 |
-1.686 |
0.000 |
y |
-1.686 |
0.678 |
0.000 |
z |
0.000 |
0.000 |
-4.363 |
|
Polar |
3z2-r2 | -8.726 |
x2-y2 | 2.004 |
xy | -1.686 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.250 |
-0.175 |
0.000 |
y |
-0.175 |
6.655 |
0.000 |
z |
0.000 |
0.000 |
5.266 |
<r2> (average value of r
2) Å
2
<r2> |
90.455 |
(<r2>)1/2 |
9.511 |