Vibrational Frequencies calculated at B3LYP/6-31G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3553 |
3418 |
0.57 |
|
|
|
| 2 |
A' |
3125 |
3006 |
42.39 |
|
|
|
| 3 |
A' |
3065 |
2949 |
69.95 |
|
|
|
| 4 |
A' |
2929 |
2818 |
192.65 |
|
|
|
| 5 |
A' |
1567 |
1507 |
1.11 |
|
|
|
| 6 |
A' |
1535 |
1476 |
11.12 |
|
|
|
| 7 |
A' |
1509 |
1451 |
2.81 |
|
|
|
| 8 |
A' |
1287 |
1238 |
0.02 |
|
|
|
| 9 |
A' |
1194 |
1148 |
2.22 |
|
|
|
| 10 |
A' |
945 |
909 |
4.12 |
|
|
|
| 11 |
A' |
640 |
616 |
158.57 |
|
|
|
| 12 |
A' |
372 |
358 |
21.25 |
|
|
|
| 13 |
A' |
239 |
230 |
4.52 |
|
|
|
| 14 |
A" |
3123 |
3004 |
28.34 |
|
|
|
| 15 |
A" |
3064 |
2948 |
26.17 |
|
|
|
| 16 |
A" |
2920 |
2809 |
60.91 |
|
|
|
| 17 |
A" |
1559 |
1500 |
14.36 |
|
|
|
| 18 |
A" |
1528 |
1470 |
4.21 |
|
|
|
| 19 |
A" |
1515 |
1458 |
8.58 |
|
|
|
| 20 |
A" |
1488 |
1431 |
0.99 |
|
|
|
| 21 |
A" |
1196 |
1150 |
37.78 |
|
|
|
| 22 |
A" |
1130 |
1087 |
0.76 |
|
|
|
| 23 |
A" |
1062 |
1022 |
10.90 |
|
|
|
| 24 |
A" |
232 |
224 |
0.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20387.3 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 19612.6 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/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.557 |
|
|
|
| 2 |
H |
0.276 |
|
|
|
| 3 |
C |
-0.250 |
|
|
|
| 4 |
C |
-0.250 |
|
|
|
| 5 |
H |
0.106 |
|
|
|
| 6 |
H |
0.106 |
|
|
|
| 7 |
H |
0.144 |
|
|
|
| 8 |
H |
0.144 |
|
|
|
| 9 |
H |
0.140 |
|
|
|
| 10 |
H |
0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.989 |
-0.213 |
0.000 |
1.012 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.235 |
-2.223 |
0.000 |
| y |
-2.223 |
-20.639 |
0.000 |
| z |
0.000 |
0.000 |
-19.329 |
|
| Traceless |
| | x | y | z |
| x |
-1.251 |
-2.223 |
0.000 |
| y |
-2.223 |
-0.357 |
0.000 |
| z |
0.000 |
0.000 |
1.609 |
|
| Polar |
| 3z2-r2 | 3.217 |
| x2-y2 | -0.596 |
| xy | -2.223 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.882 |
-0.130 |
0.000 |
| y |
-0.130 |
4.284 |
0.000 |
| z |
0.000 |
0.000 |
4.992 |
<r2> (average value of r
2) Å
2
| <r2> |
58.272 |
| (<r2>)1/2 |
7.634 |