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 |
3380 |
3362 |
3.98 |
|
|
|
2 |
A |
3154 |
3137 |
21.62 |
|
|
|
3 |
A |
3064 |
3048 |
8.20 |
|
|
|
4 |
A |
2983 |
2967 |
61.93 |
|
|
|
5 |
A |
1617 |
1608 |
18.22 |
|
|
|
6 |
A |
1459 |
1451 |
12.90 |
|
|
|
7 |
A |
1359 |
1351 |
34.93 |
|
|
|
8 |
A |
1198 |
1192 |
2.98 |
|
|
|
9 |
A |
1135 |
1129 |
4.71 |
|
|
|
10 |
A |
1010 |
1004 |
23.12 |
|
|
|
11 |
A |
969 |
964 |
1.54 |
|
|
|
12 |
A |
804 |
800 |
45.57 |
|
|
|
13 |
A |
771 |
767 |
116.28 |
|
|
|
14 |
A |
739 |
735 |
5.89 |
|
|
|
15 |
A |
398 |
396 |
6.44 |
|
|
|
16 |
A |
3465 |
3446 |
0.33 |
|
|
|
17 |
A |
3141 |
3125 |
0.27 |
|
|
|
18 |
A |
3060 |
3044 |
26.88 |
|
|
|
19 |
A |
1421 |
1414 |
1.05 |
|
|
|
20 |
A |
1219 |
1213 |
1.24 |
|
|
|
21 |
A |
1161 |
1155 |
0.25 |
|
|
|
22 |
A |
1090 |
1084 |
1.14 |
|
|
|
23 |
A |
1030 |
1025 |
2.54 |
|
|
|
24 |
A |
854 |
850 |
6.77 |
|
|
|
25 |
A |
815 |
811 |
6.44 |
|
|
|
26 |
A |
381 |
379 |
5.89 |
|
|
|
27 |
A |
263 |
262 |
35.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20969.8 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 20858.6 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 |
-0.310 |
|
|
|
2 |
H |
0.124 |
|
|
|
3 |
N |
-0.548 |
|
|
|
4 |
C |
-0.202 |
|
|
|
5 |
C |
-0.202 |
|
|
|
6 |
H |
0.277 |
|
|
|
7 |
H |
0.277 |
|
|
|
8 |
H |
0.139 |
|
|
|
9 |
H |
0.139 |
|
|
|
10 |
H |
0.153 |
|
|
|
11 |
H |
0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.048 |
1.339 |
0.000 |
1.340 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.831 |
1.997 |
0.000 |
y |
1.997 |
-26.332 |
0.000 |
z |
0.000 |
0.000 |
-25.455 |
|
Traceless |
| x | y | z |
x |
0.063 |
1.997 |
0.000 |
y |
1.997 |
-0.689 |
0.000 |
z |
0.000 |
0.000 |
0.626 |
|
Polar |
3z2-r2 | 1.252 |
x2-y2 | 0.501 |
xy | 1.997 |
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> |
79.587 |
(<r2>)1/2 |
8.921 |