Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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 |
3403 |
3.11 |
|
|
|
2 |
A' |
3086 |
2955 |
10.00 |
|
|
|
3 |
A' |
2385 |
2284 |
3.27 |
|
|
|
4 |
A' |
1672 |
1601 |
22.99 |
|
|
|
5 |
A' |
1463 |
1401 |
6.76 |
|
|
|
6 |
A' |
1360 |
1302 |
10.39 |
|
|
|
7 |
A' |
1139 |
1091 |
11.65 |
|
|
|
8 |
A' |
944 |
905 |
106.78 |
|
|
|
9 |
A' |
856 |
820 |
79.56 |
|
|
|
10 |
A' |
582 |
557 |
7.94 |
|
|
|
11 |
A' |
219 |
210 |
12.33 |
|
|
|
12 |
A" |
3637 |
3484 |
7.59 |
|
|
|
13 |
A" |
3131 |
2998 |
2.67 |
|
|
|
14 |
A" |
1389 |
1330 |
0.01 |
|
|
|
15 |
A" |
1192 |
1142 |
0.07 |
|
|
|
16 |
A" |
894 |
856 |
0.05 |
|
|
|
17 |
A" |
408 |
391 |
7.01 |
|
|
|
18 |
A" |
272 |
261 |
51.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14090.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13494.5 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.530 |
|
|
|
2 |
C |
-0.271 |
|
|
|
3 |
C |
0.242 |
|
|
|
4 |
N |
-0.315 |
|
|
|
5 |
H |
0.262 |
|
|
|
6 |
H |
0.262 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.175 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.634 |
2.039 |
0.000 |
2.613 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.608 |
6.581 |
0.000 |
y |
6.581 |
-28.869 |
0.000 |
z |
0.000 |
0.000 |
-21.228 |
|
Traceless |
| x | y | z |
x |
-0.559 |
6.581 |
0.000 |
y |
6.581 |
-5.451 |
0.000 |
z |
0.000 |
0.000 |
6.011 |
|
Polar |
3z2-r2 | 12.021 |
x2-y2 | 3.261 |
xy | 6.581 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.939 |
-0.927 |
0.000 |
y |
-0.927 |
5.305 |
0.000 |
z |
0.000 |
0.000 |
3.803 |
<r2> (average value of r
2) Å
2
<r2> |
81.864 |
(<r2>)1/2 |
9.048 |