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 |
3102 |
2970 |
95.59 |
|
|
|
| 2 |
A1 |
2956 |
2830 |
277.17 |
|
|
|
| 3 |
A1 |
1511 |
1446 |
24.81 |
|
|
|
| 4 |
A1 |
1490 |
1427 |
7.37 |
|
|
|
| 5 |
A1 |
1191 |
1140 |
6.22 |
|
|
|
| 6 |
A1 |
833 |
798 |
21.88 |
|
|
|
| 7 |
A1 |
306 |
293 |
19.16 |
|
|
|
| 8 |
A2 |
3152 |
3018 |
0.00 |
|
|
|
| 9 |
A2 |
1494 |
1431 |
0.00 |
|
|
|
| 10 |
A2 |
1064 |
1018 |
0.00 |
|
|
|
| 11 |
A2 |
248 |
238 |
0.00 |
|
|
|
| 12 |
E |
3159 |
3025 |
73.65 |
|
|
|
| 12 |
E |
3159 |
3025 |
73.57 |
|
|
|
| 13 |
E |
3098 |
2966 |
47.99 |
|
|
|
| 13 |
E |
3098 |
2966 |
47.89 |
|
|
|
| 14 |
E |
2938 |
2813 |
84.39 |
|
|
|
| 14 |
E |
2938 |
2813 |
84.32 |
|
|
|
| 15 |
E |
1516 |
1451 |
14.61 |
|
|
|
| 15 |
E |
1516 |
1451 |
14.64 |
|
|
|
| 16 |
E |
1488 |
1424 |
12.61 |
|
|
|
| 16 |
E |
1488 |
1424 |
12.60 |
|
|
|
| 17 |
E |
1459 |
1397 |
1.52 |
|
|
|
| 17 |
E |
1459 |
1397 |
1.52 |
|
|
|
| 18 |
E |
1330 |
1273 |
10.33 |
|
|
|
| 18 |
E |
1330 |
1273 |
10.37 |
|
|
|
| 19 |
E |
1124 |
1076 |
12.95 |
|
|
|
| 19 |
E |
1124 |
1076 |
12.95 |
|
|
|
| 20 |
E |
1082 |
1036 |
20.06 |
|
|
|
| 20 |
E |
1082 |
1036 |
20.07 |
|
|
|
| 21 |
E |
411 |
394 |
0.29 |
|
|
|
| 21 |
E |
411 |
394 |
0.28 |
|
|
|
| 22 |
E |
250 |
240 |
0.55 |
|
|
|
| 22 |
E |
250 |
240 |
0.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26526.4 cm
-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 25399.0 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 B1B95/CEP-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.041 |
|
|
|
| 2 |
C |
-0.455 |
|
|
|
| 3 |
C |
-0.455 |
|
|
|
| 4 |
C |
-0.455 |
|
|
|
| 5 |
H |
0.117 |
|
|
|
| 6 |
H |
0.117 |
|
|
|
| 7 |
H |
0.117 |
|
|
|
| 8 |
H |
0.176 |
|
|
|
| 9 |
H |
0.176 |
|
|
|
| 10 |
H |
0.176 |
|
|
|
| 11 |
H |
0.176 |
|
|
|
| 12 |
H |
0.176 |
|
|
|
| 13 |
H |
0.176 |
|
|
|
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 |
-1.026 |
1.026 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-25.421 |
0.000 |
0.000 |
| y |
0.000 |
-25.421 |
0.000 |
| z |
0.000 |
0.000 |
-29.265 |
|
| Traceless |
| | x | y | z |
| x |
1.922 |
0.000 |
0.000 |
| y |
0.000 |
1.922 |
0.000 |
| z |
0.000 |
0.000 |
-3.844 |
|
| Polar |
| 3z2-r2 | -7.688 |
| x2-y2 | 0.000 |
| 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 |
5.802 |
0.000 |
0.000 |
| y |
0.000 |
5.798 |
0.000 |
| z |
0.000 |
0.000 |
4.966 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |