Vibrational Frequencies calculated at BLYP/cc-pVTZ
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' |
3404 |
3394 |
0.62 |
|
|
|
2 |
A' |
3013 |
3004 |
36.54 |
|
|
|
3 |
A' |
2966 |
2958 |
51.40 |
|
|
|
4 |
A' |
2840 |
2831 |
184.01 |
|
|
|
5 |
A' |
1481 |
1477 |
1.42 |
|
|
|
6 |
A' |
1456 |
1452 |
9.13 |
|
|
|
7 |
A' |
1430 |
1426 |
0.32 |
|
|
|
8 |
A' |
1232 |
1228 |
0.18 |
|
|
|
9 |
A' |
1151 |
1148 |
7.12 |
|
|
|
10 |
A' |
905 |
902 |
0.48 |
|
|
|
11 |
A' |
744 |
742 |
109.61 |
|
|
|
12 |
A' |
372 |
371 |
5.41 |
|
|
|
13 |
A' |
253 |
252 |
2.37 |
|
|
|
14 |
A" |
3012 |
3003 |
29.65 |
|
|
|
15 |
A" |
2966 |
2958 |
26.63 |
|
|
|
16 |
A" |
2835 |
2826 |
51.49 |
|
|
|
17 |
A" |
1480 |
1475 |
9.85 |
|
|
|
18 |
A" |
1448 |
1444 |
4.24 |
|
|
|
19 |
A" |
1438 |
1434 |
3.92 |
|
|
|
20 |
A" |
1404 |
1400 |
4.12 |
|
|
|
21 |
A" |
1110 |
1106 |
29.02 |
|
|
|
22 |
A" |
1065 |
1061 |
0.17 |
|
|
|
23 |
A" |
1005 |
1002 |
10.68 |
|
|
|
24 |
A" |
229 |
229 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19619.8 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 19560.9 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.195 |
|
|
|
2 |
H |
0.103 |
|
|
|
3 |
C |
-0.168 |
|
|
|
4 |
C |
-0.168 |
|
|
|
5 |
H |
0.044 |
|
|
|
6 |
H |
0.044 |
|
|
|
7 |
H |
0.085 |
|
|
|
8 |
H |
0.085 |
|
|
|
9 |
H |
0.086 |
|
|
|
10 |
H |
0.086 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.825 |
-0.258 |
0.000 |
0.864 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.246 |
-2.052 |
0.000 |
y |
-2.052 |
-21.771 |
0.000 |
z |
0.000 |
0.000 |
-20.246 |
|
Traceless |
| x | y | z |
x |
-0.238 |
-2.052 |
0.000 |
y |
-2.052 |
-1.025 |
0.000 |
z |
0.000 |
0.000 |
1.262 |
|
Polar |
3z2-r2 | 2.525 |
x2-y2 | 0.524 |
xy | -2.052 |
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> |
58.338 |
(<r2>)1/2 |
7.638 |