Vibrational Frequencies calculated at B1B95/CEP-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' |
3610 |
3456 |
0.07 |
|
|
|
2 |
A' |
3144 |
3010 |
83.64 |
|
|
|
3 |
A' |
3078 |
2947 |
51.88 |
|
|
|
4 |
A' |
3050 |
2920 |
36.38 |
|
|
|
5 |
A' |
1677 |
1605 |
40.98 |
|
|
|
6 |
A' |
1508 |
1443 |
9.07 |
|
|
|
7 |
A' |
1492 |
1429 |
0.24 |
|
|
|
8 |
A' |
1413 |
1353 |
13.83 |
|
|
|
9 |
A' |
1377 |
1318 |
8.91 |
|
|
|
10 |
A' |
1164 |
1114 |
33.48 |
|
|
|
11 |
A' |
1085 |
1039 |
24.20 |
|
|
|
12 |
A' |
899 |
861 |
1.80 |
|
|
|
13 |
A' |
520 |
498 |
336.94 |
|
|
|
14 |
A' |
376 |
360 |
58.53 |
|
|
|
15 |
A" |
3746 |
3587 |
1.38 |
|
|
|
16 |
A" |
3155 |
3021 |
115.84 |
|
|
|
17 |
A" |
3121 |
2988 |
5.14 |
|
|
|
18 |
A" |
1497 |
1434 |
9.84 |
|
|
|
19 |
A" |
1355 |
1297 |
0.52 |
|
|
|
20 |
A" |
1243 |
1190 |
0.95 |
|
|
|
21 |
A" |
975 |
933 |
0.24 |
|
|
|
22 |
A" |
770 |
737 |
6.53 |
|
|
|
23 |
A" |
252 |
241 |
1.35 |
|
|
|
24 |
A" |
194 |
186 |
58.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20349.0 cm
-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 19484.1 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.512 |
|
|
|
2 |
C |
-0.250 |
|
|
|
3 |
C |
-0.408 |
|
|
|
4 |
H |
0.135 |
|
|
|
5 |
H |
0.129 |
|
|
|
6 |
H |
0.129 |
|
|
|
7 |
H |
0.142 |
|
|
|
8 |
H |
0.142 |
|
|
|
9 |
H |
0.247 |
|
|
|
10 |
H |
0.247 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.794 |
-1.070 |
0.000 |
1.333 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.981 |
3.300 |
0.000 |
y |
3.300 |
-20.199 |
0.000 |
z |
0.000 |
0.000 |
-18.245 |
|
Traceless |
| x | y | z |
x |
-3.759 |
3.300 |
0.000 |
y |
3.300 |
0.413 |
0.000 |
z |
0.000 |
0.000 |
3.345 |
|
Polar |
3z2-r2 | 6.690 |
x2-y2 | -2.781 |
xy | 3.300 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.463 |
0.162 |
0.000 |
y |
0.162 |
3.862 |
0.000 |
z |
0.000 |
0.000 |
4.008 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |