Vibrational Frequencies calculated at B3LYP/CEP-121G
| 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' |
3509 |
3420 |
3.86 |
|
|
|
| 2 |
A' |
3078 |
2999 |
63.64 |
|
|
|
| 3 |
A' |
3019 |
2942 |
93.06 |
|
|
|
| 4 |
A' |
2886 |
2812 |
235.17 |
|
|
|
| 5 |
A' |
1536 |
1497 |
1.96 |
|
|
|
| 6 |
A' |
1508 |
1469 |
11.76 |
|
|
|
| 7 |
A' |
1480 |
1443 |
2.18 |
|
|
|
| 8 |
A' |
1262 |
1230 |
0.00 |
|
|
|
| 9 |
A' |
1166 |
1136 |
3.46 |
|
|
|
| 10 |
A' |
926 |
902 |
6.18 |
|
|
|
| 11 |
A' |
641 |
624 |
169.33 |
|
|
|
| 12 |
A' |
361 |
352 |
18.89 |
|
|
|
| 13 |
A' |
236 |
230 |
4.29 |
|
|
|
| 14 |
A" |
3076 |
2997 |
36.89 |
|
|
|
| 15 |
A" |
3017 |
2940 |
34.33 |
|
|
|
| 16 |
A" |
2876 |
2802 |
78.79 |
|
|
|
| 17 |
A" |
1530 |
1491 |
15.81 |
|
|
|
| 18 |
A" |
1500 |
1462 |
4.50 |
|
|
|
| 19 |
A" |
1485 |
1447 |
8.26 |
|
|
|
| 20 |
A" |
1458 |
1421 |
0.50 |
|
|
|
| 21 |
A" |
1181 |
1151 |
37.65 |
|
|
|
| 22 |
A" |
1103 |
1075 |
1.00 |
|
|
|
| 23 |
A" |
1038 |
1012 |
9.84 |
|
|
|
| 24 |
A" |
221 |
215 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20045.2 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 19534.1 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 B3LYP/CEP-121G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.306 |
|
|
|
| 2 |
H |
0.253 |
|
|
|
| 3 |
C |
-0.397 |
|
|
|
| 4 |
C |
-0.397 |
|
|
|
| 5 |
H |
0.117 |
|
|
|
| 6 |
H |
0.117 |
|
|
|
| 7 |
H |
0.156 |
|
|
|
| 8 |
H |
0.156 |
|
|
|
| 9 |
H |
0.152 |
|
|
|
| 10 |
H |
0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.049 |
-0.257 |
0.000 |
1.080 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.545 |
-2.399 |
0.000 |
| y |
-2.399 |
-21.107 |
0.000 |
| z |
0.000 |
0.000 |
-19.624 |
|
| Traceless |
| | x | y | z |
| x |
-1.180 |
-2.399 |
0.000 |
| y |
-2.399 |
-0.523 |
0.000 |
| z |
0.000 |
0.000 |
1.702 |
|
| Polar |
| 3z2-r2 | 3.405 |
| x2-y2 | -0.438 |
| xy | -2.399 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.472 |
-0.047 |
0.000 |
| y |
-0.047 |
4.807 |
0.000 |
| z |
0.000 |
0.000 |
5.491 |
<r2> (average value of r
2) Å
2
| <r2> |
52.076 |
| (<r2>)1/2 |
7.216 |