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' |
3144 |
3119 |
19.07 |
|
|
|
2 |
A' |
3122 |
3097 |
13.60 |
|
|
|
3 |
A' |
2967 |
2943 |
2.47 |
|
|
|
4 |
A' |
1582 |
1569 |
36.17 |
|
|
|
5 |
A' |
1483 |
1471 |
7.07 |
|
|
|
6 |
A' |
1390 |
1379 |
16.97 |
|
|
|
7 |
A' |
1288 |
1278 |
17.96 |
|
|
|
8 |
A' |
1271 |
1260 |
4.21 |
|
|
|
9 |
A' |
1227 |
1217 |
9.40 |
|
|
|
10 |
A' |
985 |
977 |
55.60 |
|
|
|
11 |
A' |
945 |
938 |
4.98 |
|
|
|
12 |
A' |
906 |
899 |
4.45 |
|
|
|
13 |
A' |
849 |
842 |
10.48 |
|
|
|
14 |
A' |
842 |
836 |
4.70 |
|
|
|
15 |
A" |
2995 |
2971 |
3.11 |
|
|
|
16 |
A" |
1129 |
1120 |
0.27 |
|
|
|
17 |
A" |
968 |
960 |
9.15 |
|
|
|
18 |
A" |
917 |
910 |
0.35 |
|
|
|
19 |
A" |
728 |
722 |
6.23 |
|
|
|
20 |
A" |
548 |
544 |
17.53 |
|
|
|
21 |
A" |
364 |
361 |
7.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14826.3 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 14706.2 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 |
N |
-0.338 |
|
|
|
2 |
C |
0.164 |
|
|
|
3 |
N |
-0.330 |
|
|
|
4 |
C |
-0.201 |
|
|
|
5 |
C |
0.078 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.177 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
H |
0.135 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.073 |
-1.995 |
0.000 |
1.997 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.553 |
-0.644 |
0.000 |
y |
-0.644 |
-24.131 |
0.000 |
z |
0.000 |
0.000 |
-28.572 |
|
Traceless |
| x | y | z |
x |
-8.201 |
-0.644 |
0.000 |
y |
-0.644 |
7.432 |
0.000 |
z |
0.000 |
0.000 |
0.770 |
|
Polar |
3z2-r2 | 1.540 |
x2-y2 | -10.422 |
xy | -0.644 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.317 |
-0.317 |
0.000 |
y |
-0.317 |
7.518 |
0.000 |
z |
0.000 |
0.000 |
3.489 |
<r2> (average value of r
2) Å
2
<r2> |
82.814 |
(<r2>)1/2 |
9.100 |