Vibrational Frequencies calculated at B1B95/6-311G**
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' |
3692 |
3544 |
82.05 |
|
|
|
2 |
A' |
3289 |
3158 |
0.74 |
|
|
|
3 |
A' |
3270 |
3140 |
1.97 |
|
|
|
4 |
A' |
3254 |
3124 |
4.16 |
|
|
|
5 |
A' |
1585 |
1521 |
6.03 |
|
|
|
6 |
A' |
1504 |
1444 |
5.89 |
|
|
|
7 |
A' |
1448 |
1390 |
14.34 |
|
|
|
8 |
A' |
1402 |
1346 |
2.76 |
|
|
|
9 |
A' |
1291 |
1239 |
3.94 |
|
|
|
10 |
A' |
1205 |
1157 |
2.57 |
|
|
|
11 |
A' |
1158 |
1111 |
17.77 |
|
|
|
12 |
A' |
1064 |
1021 |
35.45 |
|
|
|
13 |
A' |
1058 |
1016 |
13.52 |
|
|
|
14 |
A' |
938 |
901 |
4.30 |
|
|
|
15 |
A' |
918 |
882 |
9.52 |
|
|
|
16 |
A" |
904 |
868 |
4.28 |
|
|
|
17 |
A" |
853 |
819 |
10.07 |
|
|
|
18 |
A" |
760 |
730 |
90.62 |
|
|
|
19 |
A" |
699 |
671 |
25.52 |
|
|
|
20 |
A" |
642 |
616 |
0.00 |
|
|
|
21 |
A" |
561 |
538 |
55.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15746.1 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 15117.9 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.120 |
|
|
|
2 |
C |
0.151 |
|
|
|
3 |
H |
0.110 |
|
|
|
4 |
C |
-0.353 |
|
|
|
5 |
H |
0.112 |
|
|
|
6 |
C |
0.083 |
|
|
|
7 |
N |
-0.210 |
|
|
|
8 |
H |
0.245 |
|
|
|
9 |
N |
-0.258 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.070 |
0.947 |
0.000 |
2.276 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.393 |
2.482 |
0.000 |
y |
2.482 |
-21.916 |
0.000 |
z |
0.000 |
0.000 |
-31.628 |
|
Traceless |
| x | y | z |
x |
-2.621 |
2.482 |
0.000 |
y |
2.482 |
8.594 |
0.000 |
z |
0.000 |
0.000 |
-5.974 |
|
Polar |
3z2-r2 | -11.947 |
x2-y2 | -7.477 |
xy | 2.482 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.123 |
0.278 |
0.000 |
y |
0.278 |
7.309 |
0.000 |
z |
0.000 |
0.000 |
3.273 |
<r2> (average value of r
2) Å
2
<r2> |
79.331 |
(<r2>)1/2 |
8.907 |