Vibrational Frequencies calculated at BLYP/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' |
3280 |
3255 |
14.58 |
|
|
|
2 |
A' |
3154 |
3130 |
42.36 |
|
|
|
3 |
A' |
3060 |
3036 |
17.36 |
|
|
|
4 |
A' |
1512 |
1501 |
0.71 |
|
|
|
5 |
A' |
1267 |
1257 |
5.63 |
|
|
|
6 |
A' |
1175 |
1166 |
14.36 |
|
|
|
7 |
A' |
1080 |
1072 |
9.75 |
|
|
|
8 |
A' |
976 |
969 |
5.43 |
|
|
|
9 |
A' |
818 |
811 |
4.87 |
|
|
|
10 |
A' |
691 |
686 |
63.92 |
|
|
|
11 |
A" |
3140 |
3116 |
1.64 |
|
|
|
12 |
A" |
3053 |
3030 |
30.60 |
|
|
|
13 |
A" |
1501 |
1490 |
0.04 |
|
|
|
14 |
A" |
1250 |
1240 |
7.37 |
|
|
|
15 |
A" |
1135 |
1127 |
6.75 |
|
|
|
16 |
A" |
1094 |
1085 |
4.02 |
|
|
|
17 |
A" |
888 |
881 |
14.60 |
|
|
|
18 |
A" |
759 |
753 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14915.5 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 14802.1 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.476 |
|
|
|
2 |
H |
0.259 |
|
|
|
3 |
C |
-0.161 |
|
|
|
4 |
C |
-0.161 |
|
|
|
5 |
H |
0.144 |
|
|
|
6 |
H |
0.126 |
|
|
|
7 |
H |
0.144 |
|
|
|
8 |
H |
0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.539 |
-1.283 |
0.000 |
2.004 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.815 |
2.405 |
0.000 |
y |
2.405 |
-21.245 |
0.000 |
z |
0.000 |
0.000 |
-18.521 |
|
Traceless |
| x | y | z |
x |
2.068 |
2.405 |
0.000 |
y |
2.405 |
-3.077 |
0.000 |
z |
0.000 |
0.000 |
1.009 |
|
Polar |
3z2-r2 | 2.018 |
x2-y2 | 3.430 |
xy | 2.405 |
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> |
41.117 |
(<r2>)1/2 |
6.412 |