Vibrational Frequencies calculated at B1B95/3-21G*
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 |
3452 |
3296 |
1.40 |
|
|
|
2 |
A |
3300 |
3151 |
10.56 |
|
|
|
3 |
A |
3196 |
3051 |
4.61 |
|
|
|
4 |
A |
3093 |
2954 |
58.71 |
|
|
|
5 |
A |
1713 |
1636 |
11.10 |
|
|
|
6 |
A |
1508 |
1440 |
11.27 |
|
|
|
7 |
A |
1413 |
1349 |
24.71 |
|
|
|
8 |
A |
1226 |
1171 |
2.36 |
|
|
|
9 |
A |
1179 |
1126 |
1.20 |
|
|
|
10 |
A |
1073 |
1025 |
34.84 |
|
|
|
11 |
A |
1013 |
967 |
0.81 |
|
|
|
12 |
A |
823 |
786 |
2.38 |
|
|
|
13 |
A |
787 |
751 |
4.35 |
|
|
|
14 |
A |
656 |
626 |
218.75 |
|
|
|
15 |
A |
396 |
378 |
5.08 |
|
|
|
16 |
A |
3552 |
3392 |
0.08 |
|
|
|
17 |
A |
3285 |
3137 |
0.20 |
|
|
|
18 |
A |
3190 |
3046 |
12.40 |
|
|
|
19 |
A |
1484 |
1417 |
7.04 |
|
|
|
20 |
A |
1282 |
1225 |
1.54 |
|
|
|
21 |
A |
1212 |
1157 |
0.04 |
|
|
|
22 |
A |
1146 |
1094 |
0.35 |
|
|
|
23 |
A |
1100 |
1050 |
6.10 |
|
|
|
24 |
A |
895 |
855 |
4.69 |
|
|
|
25 |
A |
851 |
813 |
4.99 |
|
|
|
26 |
A |
407 |
389 |
12.97 |
|
|
|
27 |
A |
283 |
270 |
42.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21756.4 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 20775.2 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 B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.139 |
|
|
|
2 |
H |
0.194 |
|
|
|
3 |
N |
-0.683 |
|
|
|
4 |
C |
-0.413 |
|
|
|
5 |
C |
-0.413 |
|
|
|
6 |
H |
0.281 |
|
|
|
7 |
H |
0.281 |
|
|
|
8 |
H |
0.212 |
|
|
|
9 |
H |
0.212 |
|
|
|
10 |
H |
0.235 |
|
|
|
11 |
H |
0.235 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.552 |
1.195 |
0.000 |
1.316 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.803 |
1.276 |
0.000 |
y |
1.276 |
-22.973 |
0.000 |
z |
0.000 |
0.000 |
-24.357 |
|
Traceless |
| x | y | z |
x |
-2.138 |
1.276 |
0.000 |
y |
1.276 |
2.107 |
0.000 |
z |
0.000 |
0.000 |
0.031 |
|
Polar |
3z2-r2 | 0.062 |
x2-y2 | -2.830 |
xy | 1.276 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.930 |
0.624 |
0.000 |
y |
0.624 |
5.076 |
0.000 |
z |
0.000 |
0.000 |
5.071 |
<r2> (average value of r
2) Å
2
<r2> |
76.999 |
(<r2>)1/2 |
8.775 |