Vibrational Frequencies calculated at B3PW91/6-31G
| 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' |
3590 |
3438 |
0.06 |
|
|
|
| 2 |
A' |
3141 |
3008 |
40.66 |
|
|
|
| 3 |
A' |
3076 |
2946 |
71.80 |
|
|
|
| 4 |
A' |
2940 |
2815 |
187.53 |
|
|
|
| 5 |
A' |
1566 |
1500 |
1.78 |
|
|
|
| 6 |
A' |
1534 |
1469 |
12.86 |
|
|
|
| 7 |
A' |
1507 |
1444 |
3.98 |
|
|
|
| 8 |
A' |
1289 |
1234 |
0.07 |
|
|
|
| 9 |
A' |
1194 |
1143 |
1.70 |
|
|
|
| 10 |
A' |
960 |
919 |
5.75 |
|
|
|
| 11 |
A' |
628 |
601 |
162.79 |
|
|
|
| 12 |
A' |
369 |
353 |
24.62 |
|
|
|
| 13 |
A' |
236 |
226 |
4.97 |
|
|
|
| 14 |
A" |
3139 |
3006 |
25.62 |
|
|
|
| 15 |
A" |
3077 |
2946 |
24.69 |
|
|
|
| 16 |
A" |
2930 |
2806 |
67.34 |
|
|
|
| 17 |
A" |
1558 |
1492 |
16.62 |
|
|
|
| 18 |
A" |
1529 |
1464 |
2.73 |
|
|
|
| 19 |
A" |
1515 |
1451 |
10.91 |
|
|
|
| 20 |
A" |
1486 |
1423 |
0.11 |
|
|
|
| 21 |
A" |
1219 |
1167 |
36.67 |
|
|
|
| 22 |
A" |
1133 |
1085 |
1.80 |
|
|
|
| 23 |
A" |
1064 |
1019 |
10.51 |
|
|
|
| 24 |
A" |
230 |
220 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20453.2 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 19588.0 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 B3PW91/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.591 |
|
|
|
| 2 |
H |
0.299 |
|
|
|
| 3 |
C |
-0.316 |
|
|
|
| 4 |
C |
-0.316 |
|
|
|
| 5 |
H |
0.129 |
|
|
|
| 6 |
H |
0.129 |
|
|
|
| 7 |
H |
0.168 |
|
|
|
| 8 |
H |
0.168 |
|
|
|
| 9 |
H |
0.165 |
|
|
|
| 10 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.992 |
-0.193 |
0.000 |
1.011 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.164 |
-2.248 |
0.000 |
| y |
-2.248 |
-20.419 |
0.000 |
| z |
0.000 |
0.000 |
-19.141 |
|
| Traceless |
| | x | y | z |
| x |
-1.384 |
-2.248 |
0.000 |
| y |
-2.248 |
-0.266 |
0.000 |
| z |
0.000 |
0.000 |
1.651 |
|
| Polar |
| 3z2-r2 | 3.301 |
| x2-y2 | -0.746 |
| xy | -2.248 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
57.941 |
| (<r2>)1/2 |
7.612 |