Vibrational Frequencies calculated at B1B95/6-31G
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' |
3226 |
3076 |
6.93 |
|
|
|
2 |
A' |
3066 |
2924 |
41.45 |
|
|
|
3 |
A' |
2184 |
2083 |
419.35 |
|
|
|
4 |
A' |
1537 |
1466 |
18.93 |
|
|
|
5 |
A' |
1495 |
1426 |
7.69 |
|
|
|
6 |
A' |
1344 |
1282 |
95.19 |
|
|
|
7 |
A' |
1165 |
1111 |
16.57 |
|
|
|
8 |
A' |
889 |
848 |
8.77 |
|
|
|
9 |
A' |
616 |
587 |
15.49 |
|
|
|
10 |
A' |
246 |
234 |
8.30 |
|
|
|
11 |
A" |
3142 |
2997 |
28.46 |
|
|
|
12 |
A" |
1542 |
1470 |
12.16 |
|
|
|
13 |
A" |
1127 |
1075 |
0.00 |
|
|
|
14 |
A" |
484 |
461 |
9.81 |
|
|
|
15 |
A" |
113 |
108 |
1.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11087.3 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 10574.0 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.330 |
|
|
|
2 |
N |
-0.234 |
|
|
|
3 |
N |
0.100 |
|
|
|
4 |
N |
-0.115 |
|
|
|
5 |
H |
0.208 |
|
|
|
6 |
H |
0.186 |
|
|
|
7 |
H |
0.186 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.759 |
-0.263 |
0.000 |
2.771 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.476 |
-0.694 |
0.000 |
y |
-0.694 |
-26.289 |
0.000 |
z |
0.000 |
0.000 |
-23.187 |
|
Traceless |
| x | y | z |
x |
2.262 |
-0.694 |
0.000 |
y |
-0.694 |
-3.457 |
0.000 |
z |
0.000 |
0.000 |
1.195 |
|
Polar |
3z2-r2 | 2.391 |
x2-y2 | 3.812 |
xy | -0.694 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.575 |
2.471 |
0.000 |
y |
2.471 |
5.312 |
0.000 |
z |
0.000 |
0.000 |
2.566 |
<r2> (average value of r
2) Å
2
<r2> |
76.700 |
(<r2>)1/2 |
8.758 |