Vibrational Frequencies calculated at B1B95/STO-3G
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' |
3595 |
3175 |
9.53 |
|
|
|
2 |
A' |
3495 |
3086 |
0.79 |
|
|
|
3 |
A' |
3441 |
3038 |
13.10 |
|
|
|
4 |
A' |
3278 |
2894 |
16.39 |
|
|
|
5 |
A' |
1684 |
1487 |
1.64 |
|
|
|
6 |
A' |
1666 |
1471 |
9.71 |
|
|
|
7 |
A' |
1596 |
1409 |
0.30 |
|
|
|
8 |
A' |
1362 |
1202 |
7.76 |
|
|
|
9 |
A' |
1247 |
1101 |
1.53 |
|
|
|
10 |
A' |
1021 |
902 |
2.77 |
|
|
|
11 |
A' |
843 |
744 |
58.08 |
|
|
|
12 |
A' |
397 |
351 |
4.17 |
|
|
|
13 |
A' |
272 |
240 |
2.24 |
|
|
|
14 |
A" |
3494 |
3086 |
0.14 |
|
|
|
15 |
A" |
3442 |
3040 |
0.01 |
|
|
|
16 |
A" |
3279 |
2895 |
12.58 |
|
|
|
17 |
A" |
1684 |
1487 |
3.22 |
|
|
|
18 |
A" |
1661 |
1467 |
6.34 |
|
|
|
19 |
A" |
1598 |
1411 |
0.86 |
|
|
|
20 |
A" |
1562 |
1380 |
3.95 |
|
|
|
21 |
A" |
1223 |
1080 |
4.79 |
|
|
|
22 |
A" |
1142 |
1009 |
1.79 |
|
|
|
23 |
A" |
1072 |
947 |
8.39 |
|
|
|
24 |
A" |
249 |
220 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22151.7 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 19559.9 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.299 |
|
|
|
2 |
H |
0.157 |
|
|
|
3 |
C |
-0.159 |
|
|
|
4 |
C |
-0.159 |
|
|
|
5 |
H |
0.064 |
|
|
|
6 |
H |
0.064 |
|
|
|
7 |
H |
0.083 |
|
|
|
8 |
H |
0.083 |
|
|
|
9 |
H |
0.083 |
|
|
|
10 |
H |
0.083 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.140 |
-0.844 |
0.000 |
1.418 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.842 |
-1.633 |
0.000 |
y |
-1.633 |
-20.131 |
0.000 |
z |
0.000 |
0.000 |
-18.290 |
|
Traceless |
| x | y | z |
x |
0.369 |
-1.633 |
0.000 |
y |
-1.633 |
-1.564 |
0.000 |
z |
0.000 |
0.000 |
1.196 |
|
Polar |
3z2-r2 | 2.392 |
x2-y2 | 1.289 |
xy | -1.633 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.050 |
-0.294 |
0.000 |
y |
-0.294 |
2.113 |
0.000 |
z |
0.000 |
0.000 |
2.750 |
<r2> (average value of r
2) Å
2
<r2> |
57.416 |
(<r2>)1/2 |
7.577 |