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' |
3316 |
3289 |
9.67 |
|
|
|
2 |
A' |
3045 |
3020 |
66.10 |
|
|
|
3 |
A' |
3024 |
2999 |
58.43 |
|
|
|
4 |
A' |
2967 |
2943 |
3.27 |
|
|
|
5 |
A' |
2831 |
2808 |
94.78 |
|
|
|
6 |
A' |
1652 |
1638 |
23.36 |
|
|
|
7 |
A' |
1503 |
1491 |
3.57 |
|
|
|
8 |
A' |
1488 |
1476 |
3.41 |
|
|
|
9 |
A' |
1406 |
1394 |
6.88 |
|
|
|
10 |
A' |
1351 |
1340 |
23.94 |
|
|
|
11 |
A' |
1181 |
1171 |
5.29 |
|
|
|
12 |
A' |
1130 |
1121 |
16.92 |
|
|
|
13 |
A' |
980 |
972 |
13.01 |
|
|
|
14 |
A' |
857 |
850 |
108.14 |
|
|
|
15 |
A' |
791 |
785 |
5.57 |
|
|
|
16 |
A' |
464 |
460 |
10.79 |
|
|
|
17 |
A' |
354 |
351 |
0.13 |
|
|
|
18 |
A' |
255 |
253 |
0.18 |
|
|
|
19 |
A" |
3399 |
3371 |
6.33 |
|
|
|
20 |
A" |
3039 |
3014 |
0.21 |
|
|
|
21 |
A" |
3021 |
2997 |
20.19 |
|
|
|
22 |
A" |
2962 |
2938 |
50.55 |
|
|
|
23 |
A" |
1483 |
1471 |
0.01 |
|
|
|
24 |
A" |
1479 |
1467 |
0.30 |
|
|
|
25 |
A" |
1393 |
1381 |
11.64 |
|
|
|
26 |
A" |
1374 |
1362 |
2.93 |
|
|
|
27 |
A" |
1251 |
1241 |
0.11 |
|
|
|
28 |
A" |
1013 |
1005 |
1.88 |
|
|
|
29 |
A" |
944 |
937 |
0.06 |
|
|
|
30 |
A" |
916 |
908 |
0.20 |
|
|
|
31 |
A" |
394 |
390 |
6.42 |
|
|
|
32 |
A" |
295 |
293 |
38.75 |
|
|
|
33 |
A" |
209 |
208 |
4.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25881.8 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 25672.2 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 |
C |
0.066 |
|
|
|
2 |
N |
-0.665 |
|
|
|
3 |
H |
0.085 |
|
|
|
4 |
C |
-0.395 |
|
|
|
5 |
C |
-0.395 |
|
|
|
6 |
H |
0.270 |
|
|
|
7 |
H |
0.270 |
|
|
|
8 |
H |
0.141 |
|
|
|
9 |
H |
0.141 |
|
|
|
10 |
H |
0.124 |
|
|
|
11 |
H |
0.124 |
|
|
|
12 |
H |
0.118 |
|
|
|
13 |
H |
0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.986 |
0.900 |
0.000 |
1.335 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.986 |
-0.467 |
0.000 |
y |
-0.467 |
-24.485 |
0.000 |
z |
0.000 |
0.000 |
-26.395 |
|
Traceless |
| x | y | z |
x |
-4.546 |
-0.467 |
0.000 |
y |
-0.467 |
3.706 |
0.000 |
z |
0.000 |
0.000 |
0.841 |
|
Polar |
3z2-r2 | 1.681 |
x2-y2 | -5.501 |
xy | -0.467 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.755 |
-0.541 |
0.000 |
y |
-0.541 |
6.210 |
0.000 |
z |
0.000 |
0.000 |
6.600 |
<r2> (average value of r
2) Å
2
<r2> |
94.880 |
(<r2>)1/2 |
9.741 |