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' |
3053 |
3037 |
26.45 |
|
|
|
2 |
A' |
3048 |
3031 |
40.04 |
|
|
|
3 |
A' |
2977 |
2961 |
22.06 |
|
|
|
4 |
A' |
2953 |
2937 |
6.15 |
|
|
|
5 |
A' |
2241 |
2229 |
10.49 |
|
|
|
6 |
A' |
1479 |
1471 |
11.97 |
|
|
|
7 |
A' |
1469 |
1462 |
8.69 |
|
|
|
8 |
A' |
1390 |
1383 |
2.09 |
|
|
|
9 |
A' |
1306 |
1299 |
6.86 |
|
|
|
10 |
A' |
1155 |
1149 |
3.19 |
|
|
|
11 |
A' |
1095 |
1089 |
3.82 |
|
|
|
12 |
A' |
890 |
885 |
0.58 |
|
|
|
13 |
A' |
742 |
738 |
0.38 |
|
|
|
14 |
A' |
532 |
529 |
1.15 |
|
|
|
15 |
A' |
344 |
342 |
0.17 |
|
|
|
16 |
A' |
275 |
273 |
0.78 |
|
|
|
17 |
A' |
212 |
211 |
1.82 |
|
|
|
18 |
A" |
3052 |
3036 |
15.17 |
|
|
|
19 |
A" |
3044 |
3027 |
1.16 |
|
|
|
20 |
A" |
2973 |
2958 |
22.41 |
|
|
|
21 |
A" |
1458 |
1451 |
2.56 |
|
|
|
22 |
A" |
1458 |
1450 |
2.30 |
|
|
|
23 |
A" |
1369 |
1361 |
2.33 |
|
|
|
24 |
A" |
1280 |
1273 |
0.90 |
|
|
|
25 |
A" |
1081 |
1075 |
3.84 |
|
|
|
26 |
A" |
938 |
933 |
0.05 |
|
|
|
27 |
A" |
916 |
911 |
1.44 |
|
|
|
28 |
A" |
547 |
544 |
0.33 |
|
|
|
29 |
A" |
221 |
219 |
0.01 |
|
|
|
30 |
A" |
180 |
179 |
4.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21837.5 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 21721.7 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 |
N |
-0.513 |
|
|
|
2 |
C |
0.232 |
|
|
|
3 |
C |
0.173 |
|
|
|
4 |
C |
-0.506 |
|
|
|
5 |
C |
-0.506 |
|
|
|
6 |
H |
0.169 |
|
|
|
7 |
H |
0.152 |
|
|
|
8 |
H |
0.161 |
|
|
|
9 |
H |
0.162 |
|
|
|
10 |
H |
0.152 |
|
|
|
11 |
H |
0.161 |
|
|
|
12 |
H |
0.162 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.187 |
4.007 |
0.000 |
4.179 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.400 |
1.823 |
0.000 |
y |
1.823 |
-40.625 |
0.000 |
z |
0.000 |
0.000 |
-30.822 |
|
Traceless |
| x | y | z |
x |
4.324 |
1.823 |
0.000 |
y |
1.823 |
-9.514 |
0.000 |
z |
0.000 |
0.000 |
5.191 |
|
Polar |
3z2-r2 | 10.381 |
x2-y2 | 9.225 |
xy | 1.823 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.638 |
-0.696 |
0.000 |
y |
-0.696 |
9.736 |
0.000 |
z |
0.000 |
0.000 |
7.454 |
<r2> (average value of r
2) Å
2
<r2> |
132.246 |
(<r2>)1/2 |
11.500 |