Vibrational Frequencies calculated at B1B95/CEP-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 |
A1 |
3246 |
3108 |
7.26 |
|
|
|
2 |
A1 |
3216 |
3079 |
20.86 |
|
|
|
3 |
A1 |
3202 |
3066 |
0.46 |
|
|
|
4 |
A1 |
1634 |
1564 |
18.53 |
|
|
|
5 |
A1 |
1493 |
1429 |
8.09 |
|
|
|
6 |
A1 |
1243 |
1190 |
2.57 |
|
|
|
7 |
A1 |
1087 |
1041 |
9.08 |
|
|
|
8 |
A1 |
1036 |
992 |
2.32 |
|
|
|
9 |
A1 |
991 |
949 |
4.18 |
|
|
|
10 |
A1 |
594 |
569 |
2.12 |
|
|
|
11 |
A2 |
1044 |
1000 |
0.00 |
|
|
|
12 |
A2 |
937 |
898 |
0.00 |
|
|
|
13 |
A2 |
381 |
365 |
0.00 |
|
|
|
14 |
B1 |
1073 |
1027 |
0.04 |
|
|
|
15 |
B1 |
997 |
954 |
0.22 |
|
|
|
16 |
B1 |
778 |
745 |
62.52 |
|
|
|
17 |
B1 |
742 |
711 |
55.89 |
|
|
|
18 |
B1 |
415 |
397 |
4.89 |
|
|
|
19 |
B2 |
3234 |
3097 |
51.66 |
|
|
|
20 |
B2 |
3202 |
3066 |
29.23 |
|
|
|
21 |
B2 |
1633 |
1564 |
6.20 |
|
|
|
22 |
B2 |
1466 |
1403 |
33.47 |
|
|
|
23 |
B2 |
1377 |
1318 |
0.02 |
|
|
|
24 |
B2 |
1335 |
1278 |
0.10 |
|
|
|
25 |
B2 |
1174 |
1124 |
1.10 |
|
|
|
26 |
B2 |
1080 |
1034 |
0.36 |
|
|
|
27 |
B2 |
647 |
619 |
1.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19626.6 cm
-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 18792.4 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.333 |
|
|
|
2 |
C |
-0.506 |
|
|
|
3 |
C |
-0.618 |
|
|
|
4 |
C |
-0.618 |
|
|
|
5 |
C |
0.037 |
|
|
|
6 |
C |
0.037 |
|
|
|
7 |
H |
0.280 |
|
|
|
8 |
H |
0.234 |
|
|
|
9 |
H |
0.234 |
|
|
|
10 |
H |
0.294 |
|
|
|
11 |
H |
0.294 |
|
|
|
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 |
-2.764 |
2.764 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.680 |
0.000 |
0.000 |
y |
0.000 |
-28.056 |
0.000 |
z |
0.000 |
0.000 |
-36.931 |
|
Traceless |
| x | y | z |
x |
-5.186 |
0.000 |
0.000 |
y |
0.000 |
9.249 |
0.000 |
z |
0.000 |
0.000 |
-4.063 |
|
Polar |
3z2-r2 | -8.126 |
x2-y2 | -9.623 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.645 |
0.000 |
0.000 |
y |
0.000 |
9.880 |
0.000 |
z |
0.000 |
0.000 |
9.317 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |