Vibrational Frequencies calculated at BLYP/6-31+G**
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 |
3566 |
3547 |
12.69 |
|
|
|
2 |
A |
3457 |
3439 |
8.23 |
|
|
|
3 |
A |
3176 |
3160 |
14.71 |
|
|
|
4 |
A |
3092 |
3076 |
11.33 |
|
|
|
5 |
A |
3081 |
3065 |
10.63 |
|
|
|
6 |
A |
1650 |
1642 |
182.33 |
|
|
|
7 |
A |
1608 |
1600 |
21.78 |
|
|
|
8 |
A |
1416 |
1408 |
2.74 |
|
|
|
9 |
A |
1301 |
1294 |
16.02 |
|
|
|
10 |
A |
1243 |
1237 |
43.36 |
|
|
|
11 |
A |
1039 |
1033 |
16.71 |
|
|
|
12 |
A |
956 |
951 |
29.61 |
|
|
|
13 |
A |
931 |
926 |
5.56 |
|
|
|
14 |
A |
766 |
762 |
73.19 |
|
|
|
15 |
A |
671 |
667 |
9.28 |
|
|
|
16 |
A |
557 |
554 |
282.75 |
|
|
|
17 |
A |
454 |
452 |
2.27 |
|
|
|
18 |
A |
344 |
342 |
54.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14654.5 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 14576.9 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.368 |
|
|
|
2 |
C |
-0.021 |
|
|
|
3 |
N |
-0.514 |
|
|
|
4 |
H |
0.108 |
|
|
|
5 |
H |
0.123 |
|
|
|
6 |
H |
0.114 |
|
|
|
7 |
H |
0.278 |
|
|
|
8 |
H |
0.279 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.368 |
-0.047 |
0.951 |
1.667 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.966 |
0.220 |
-2.133 |
y |
0.220 |
-16.854 |
-0.144 |
z |
-2.133 |
-0.144 |
-23.559 |
|
Traceless |
| x | y | z |
x |
2.240 |
0.220 |
-2.133 |
y |
0.220 |
3.909 |
-0.144 |
z |
-2.133 |
-0.144 |
-6.149 |
|
Polar |
3z2-r2 | -12.298 |
x2-y2 | -1.112 |
xy | 0.220 |
xz | -2.133 |
yz | -0.144 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.633 |
-0.586 |
0.103 |
y |
-0.586 |
4.837 |
-0.001 |
z |
0.103 |
-0.001 |
4.161 |
<r2> (average value of r
2) Å
2
<r2> |
51.202 |
(<r2>)1/2 |
7.156 |