Vibrational Frequencies calculated at B1B95/6-31+G**
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 |
3673 |
3513 |
27.82 |
|
|
|
2 |
A |
3196 |
3058 |
5.57 |
|
|
|
3 |
A |
3141 |
3005 |
7.48 |
|
|
|
4 |
A |
3056 |
2923 |
3.98 |
|
|
|
5 |
A |
1803 |
1725 |
305.89 |
|
|
|
6 |
A |
1537 |
1470 |
25.26 |
|
|
|
7 |
A |
1502 |
1437 |
0.44 |
|
|
|
8 |
A |
1487 |
1422 |
3.27 |
|
|
|
9 |
A |
1456 |
1393 |
9.00 |
|
|
|
10 |
A |
1218 |
1165 |
1.10 |
|
|
|
11 |
A |
1192 |
1140 |
3.65 |
|
|
|
12 |
A |
1147 |
1097 |
6.04 |
|
|
|
13 |
A |
941 |
900 |
4.41 |
|
|
|
14 |
A |
526 |
503 |
33.30 |
|
|
|
15 |
A |
399 |
382 |
60.59 |
|
|
|
16 |
A |
249 |
238 |
3.20 |
|
|
|
17 |
A |
179 |
171 |
0.02 |
|
|
|
18 |
A |
105 |
100 |
0.69 |
|
|
|
19 |
B |
3669 |
3509 |
10.58 |
|
|
|
20 |
B |
3196 |
3058 |
2.63 |
|
|
|
21 |
B |
3141 |
3005 |
50.62 |
|
|
|
22 |
B |
3055 |
2922 |
129.16 |
|
|
|
23 |
B |
1591 |
1522 |
452.95 |
|
|
|
24 |
B |
1514 |
1448 |
7.18 |
|
|
|
25 |
B |
1495 |
1430 |
77.65 |
|
|
|
26 |
B |
1462 |
1399 |
6.24 |
|
|
|
27 |
B |
1275 |
1219 |
192.17 |
|
|
|
28 |
B |
1160 |
1110 |
8.26 |
|
|
|
29 |
B |
1147 |
1097 |
19.89 |
|
|
|
30 |
B |
1073 |
1026 |
1.21 |
|
|
|
31 |
B |
771 |
737 |
12.23 |
|
|
|
32 |
B |
728 |
696 |
22.22 |
|
|
|
33 |
B |
491 |
469 |
136.79 |
|
|
|
34 |
B |
349 |
334 |
45.49 |
|
|
|
35 |
B |
123 |
117 |
10.84 |
|
|
|
36 |
B |
115 |
110 |
2.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26579.2 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 25425.7 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.455 |
|
|
|
2 |
O |
-0.578 |
|
|
|
3 |
N |
-0.426 |
|
|
|
4 |
N |
-0.426 |
|
|
|
5 |
C |
-0.305 |
|
|
|
6 |
C |
-0.305 |
|
|
|
7 |
H |
0.292 |
|
|
|
8 |
H |
0.292 |
|
|
|
9 |
H |
0.148 |
|
|
|
10 |
H |
0.148 |
|
|
|
11 |
H |
0.194 |
|
|
|
12 |
H |
0.194 |
|
|
|
13 |
H |
0.158 |
|
|
|
14 |
H |
0.158 |
|
|
|
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 |
-3.858 |
3.858 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.144 |
-1.704 |
0.000 |
y |
-1.704 |
-30.161 |
0.000 |
z |
0.000 |
0.000 |
-37.470 |
|
Traceless |
| x | y | z |
x |
-4.328 |
-1.704 |
0.000 |
y |
-1.704 |
7.646 |
0.000 |
z |
0.000 |
0.000 |
-3.317 |
|
Polar |
3z2-r2 | -6.635 |
x2-y2 | -7.982 |
xy | -1.704 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.249 |
-0.412 |
0.000 |
y |
-0.412 |
10.247 |
0.000 |
z |
0.000 |
0.000 |
8.066 |
<r2> (average value of r
2) Å
2
<r2> |
191.490 |
(<r2>)1/2 |
13.838 |